(2S,5S)-9-amino-N-[(4S,7S)-8-[[(5S)-9-amino-1-[[(5S,8R)-1-amino-8-[[5-[[(2S,5R)-6-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]amino]-1,4-dioxononan-5-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S)-5-[[(2R,5S)-2-(3-carbamimidamidopropyl)-5-[[(2S)-2,3-dimethylbutanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxononanamide;(2R)-2-[(3S)-3-[[(2R,5S,6R)-5-[[(2S,5S)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(4-aminobutyl)-4-oxo-5-(4-oxononadecanoylamino)hexanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7S,8R)-8-hydroxy-7-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-5-oxononan-4-yl]amino]-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxohexan-2-yl]pentanediamide

C191H315N35O46S — CID 157442378

IUPAC(2S,5S)-9-amino-N-[(4S,7S)-8-[[(5S)-9-amino-1-[[(5S,8R)-1-amino-8-[[5-[[(2S,5R)-6-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]amino]-1,4-dioxononan-5-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S)-5-[[(2R,5S)-2-(3-carbamimidamidopropyl)-5-[[(2S)-2,3-dimethylbutanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxononanamide;(2R)-2-[(3S)-3-[[(2R,5S,6R)-5-[[(2S,5S)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(4-aminobutyl)-4-oxo-5-(4-oxononadecanoylamino)hexanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7S,8R)-8-hydroxy-7-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-5-oxononan-4-yl]amino]-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxohexan-2-yl]pentanediamide
SMILESCCCCCCCCCCCCCCCC(=O)CCC(=O)N[C@@H](C)C(=O)C[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N[C@H](C(=O)C[C@H](CO)C(=O)N[C@@H](C)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](C)C(=O)N[C@@H](CCC)C(=O)CC(C(=O)N[C@@H](CO)C(=O)CC)[C@@H](C)O)[C@@H](C)O.[H]/N=C(\N)NCCCC(CC(=O)[C@H](CCCCN)NC(=O)CCC(=O)[C@H](CCCCN)NC(=O)C(CO)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])CC(=O)[C@H](CO)NC(=O)[C@@H](C)C(C)C)CC(C)C)[C@@H](C)CC)C(=O)NCC(=O)CCC(=O)N[C@@H](CO)C(=O)CC(CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIInChI=1S/C104H173N23O26S.C87H142N12O20/c1-10-62(8)74(48-90(141)77(28-16-19-35-107)122-97(148)67(38-59(2)3)44-88(139)83(56-132)127-98(149)68(52-128)41-73(134)51-117-96(147)66(25-21-37-115-104(111)112)43-87(138)82(55-131)126-94(145)63(9)61(6)7)101(152)123-78(39-60(4)5)86(137)45-69(53-129)99(150)121-75(26-14-17-33-105)84(135)30-32-92(143)119-76(27-15-18-34-106)85(136)42-65(24-20-36-114-103(109)110)95(146)116-50-72(133)29-31-91(142)120-81(54-130)89(140)46-70(57-154)100(151)125-80(40-64-22-12-11-13-23-64)102(153)124-79(93(108)144)47-71-49-113-58-118-71;1-9-12-13-14-15-16-17-18-19-20-21-22-26-36-66(104)38-40-80(113)93-56(5)73(106)45-61(34-27-29-41-88)83(115)96-69(44-60-32-24-23-25-33-60)76(109)47-62(35-28-30-42-89)85(117)99-81(59(8)103)78(111)48-64(52-100)86(118)94-57(6)74(107)46-63(37-39-79(90)112)84(116)97-70(49-65-51-91-54-92-65)75(108)43-55(4)82(114)95-68(31-10-2)77(110)50-67(58(7)102)87(119)98-71(53-101)72(105)11-3/h11-13,22-23,49,58-63,65-70,74-83,128-132,154H,10,14-21,24-48,50-57,105-107H2,1-9H3,(H2,108,144)(H,113,118)(H,116,146)(H,117,147)(H,119,143)(H,120,142)(H,121,150)(H,122,148)(H,123,152)(H,124,153)(H,125,151)(H,126,145)(H,127,149)(H4,109,110,114)(H4,111,112,115);23-25,32-33,51,54-59,61-64,67-71,81,100-103H,9-22,26-31,34-50,52-53,88-89H2,1-8H3,(H2,90,112)(H,91,92)(H,93,113)(H,94,118)(H,95,114)(H,96,115)(H,97,116)(H,98,119)(H,99,117)/t62-,63-,65?,66+,67+,68-,69?,70?,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-;55-,56+,57+,58-,59-,61+,62+,63-,64-,67?,68+,69+,70+,71+,81+/m01/s1
InChIKeyBRUZWXNLZHJFFW-MWERDAOLSA-N
MW3869.89 g/mol
LogP2.22
Rot. Bonds158

About (2S,5S)-9-amino-N-[(4S,7S)-8-[[(5S)-9-amino-1-[[(5S,8R)-1-amino-8-[[5-[[(2S,5R)-6-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]amino]-1,4-dioxononan-5-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S)-5-[[(2R,5S)-2-(3-carbamimidamidopropyl)-5-[[(2S)-2,3-dimethylbutanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxononanamide;(2R)-2-[(3S)-3-[[(2R,5S,6R)-5-[[(2S,5S)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(4-aminobutyl)-4-oxo-5-(4-oxononadecanoylamino)hexanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7S,8R)-8-hydroxy-7-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-5-oxononan-4-yl]amino]-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxohexan-2-yl]pentanediamide

(2S,5S)-9-amino-N-[(4S,7S)-8-[[(5S)-9-amino-1-[[(5S,8R)-1-amino-8-[[5-[[(2S,5R)-6-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]amino]-1,4-dioxononan-5-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S)-5-[[(2R,5S)-2-(3-carbamimidamidopropyl)-5-[[(2S)-2,3-dimethylbutanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxononanamide;(2R)-2-[(3S)-3-[[(2R,5S,6R)-5-[[(2S,5S)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(4-aminobutyl)-4-oxo-5-(4-oxononadecanoylamino)hexanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7S,8R)-8-hydroxy-7-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-5-oxononan-4-yl]amino]-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxohexan-2-yl]pentanediamide (PubChem CID 157442378) has the molecular formula C191H315N35O46S and a molecular weight of 3869.89 g/mol. Its IUPAC name is (2S,5S)-9-amino-N-[(4S,7S)-8-[[(5S)-9-amino-1-[[(5S,8R)-1-amino-8-[[5-[[(2S,5R)-6-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]amino]-1,4-dioxononan-5-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S)-5-[[(2R,5S)-2-(3-carbamimidamidopropyl)-5-[[(2S)-2,3-dimethylbutanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxononanamide;(2R)-2-[(3S)-3-[[(2R,5S,6R)-5-[[(2S,5S)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(4-aminobutyl)-4-oxo-5-(4-oxononadecanoylamino)hexanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7S,8R)-8-hydroxy-7-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-5-oxononan-4-yl]amino]-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxohexan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S,5S)-9-amino-N-[(4S,7S)-8-[[(5S)-9-amino-1-[[(5S,8R)-1-amino-8-[[5-[[(2S,5R)-6-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]amino]-1,4-dioxononan-5-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S)-5-[[(2R,5S)-2-(3-carbamimidamidopropyl)-5-[[(2S)-2,3-dimethylbutanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxononanamide;(2R)-2-[(3S)-3-[[(2R,5S,6R)-5-[[(2S,5S)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(4-aminobutyl)-4-oxo-5-(4-oxononadecanoylamino)hexanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7S,8R)-8-hydroxy-7-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-5-oxononan-4-yl]amino]-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxohexan-2-yl]pentanediamide
PubChem CID157442378
Molecular FormulaC191H315N35O46S
Molecular Weight3869.89 g/mol
Exact Mass3867.31
IUPAC Name(2S,5S)-9-amino-N-[(4S,7S)-8-[[(5S)-9-amino-1-[[(5S,8R)-1-amino-8-[[5-[[(2S,5R)-6-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]amino]-1,4-dioxononan-5-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S)-5-[[(2R,5S)-2-(3-carbamimidamidopropyl)-5-[[(2S)-2,3-dimethylbutanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxononanamide;(2R)-2-[(3S)-3-[[(2R,5S,6R)-5-[[(2S,5S)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(4-aminobutyl)-4-oxo-5-(4-oxononadecanoylamino)hexanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7S,8R)-8-hydroxy-7-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-5-oxononan-4-yl]amino]-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxohexan-2-yl]pentanediamide
SMILESCCCCCCCCCCCCCCCC(=O)CCC(=O)N[C@@H](C)C(=O)C[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N[C@H](C(=O)C[C@H](CO)C(=O)N[C@@H](C)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](C)C(=O)N[C@@H](CCC)C(=O)CC(C(=O)N[C@@H](CO)C(=O)CC)[C@@H](C)O)[C@@H](C)O.[H]/N=C(\N)NCCCC(CC(=O)[C@H](CCCCN)NC(=O)CCC(=O)[C@H](CCCCN)NC(=O)C(CO)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])CC(=O)[C@H](CO)NC(=O)[C@@H](C)C(C)C)CC(C)C)[C@@H](C)CC)C(=O)NCC(=O)CCC(=O)N[C@@H](CO)C(=O)CC(CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIInChI=1S/C104H173N23O26S.C87H142N12O20/c1-10-62(8)74(48-90(141)77(28-16-19-35-107)122-97(148)67(38-59(2)3)44-88(139)83(56-132)127-98(149)68(52-128)41-73(134)51-117-96(147)66(25-21-37-115-104(111)112)43-87(138)82(55-131)126-94(145)63(9)61(6)7)101(152)123-78(39-60(4)5)86(137)45-69(53-129)99(150)121-75(26-14-17-33-105)84(135)30-32-92(143)119-76(27-15-18-34-106)85(136)42-65(24-20-36-114-103(109)110)95(146)116-50-72(133)29-31-91(142)120-81(54-130)89(140)46-70(57-154)100(151)125-80(40-64-22-12-11-13-23-64)102(153)124-79(93(108)144)47-71-49-113-58-118-71;1-9-12-13-14-15-16-17-18-19-20-21-22-26-36-66(104)38-40-80(113)93-56(5)73(106)45-61(34-27-29-41-88)83(115)96-69(44-60-32-24-23-25-33-60)76(109)47-62(35-28-30-42-89)85(117)99-81(59(8)103)78(111)48-64(52-100)86(118)94-57(6)74(107)46-63(37-39-79(90)112)84(116)97-70(49-65-51-91-54-92-65)75(108)43-55(4)82(114)95-68(31-10-2)77(110)50-67(58(7)102)87(119)98-71(53-101)72(105)11-3/h11-13,22-23,49,58-63,65-70,74-83,128-132,154H,10,14-21,24-48,50-57,105-107H2,1-9H3,(H2,108,144)(H,113,118)(H,116,146)(H,117,147)(H,119,143)(H,120,142)(H,121,150)(H,122,148)(H,123,152)(H,124,153)(H,125,151)(H,126,145)(H,127,149)(H4,109,110,114)(H4,111,112,115);23-25,32-33,51,54-59,61-64,67-71,81,100-103H,9-22,26-31,34-50,52-53,88-89H2,1-8H3,(H2,90,112)(H,91,92)(H,93,113)(H,94,118)(H,95,114)(H,96,115)(H,97,116)(H,98,119)(H,99,117)/t62-,63-,65?,66+,67+,68-,69?,70?,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-;55-,56+,57+,58-,59-,61+,62+,63-,64-,67?,68+,69+,70+,71+,81+/m01/s1
InChIKeyBRUZWXNLZHJFFW-MWERDAOLSA-N
XLogP2.22
TPSA1393.50 Ų
H-Bond Donors43
H-Bond Acceptors56
Rotatable Bonds158
Heavy Atoms273
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003869.89
LogP ≤ 52.22
H-Bond Donors ≤ 543
H-Bond Acceptors ≤ 1056

Analyze (2S,5S)-9-amino-N-[(4S,7S)-8-[[(5S)-9-amino-1-[[(5S,8R)-1-amino-8-[[5-[[(2S,5R)-6-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]amino]-1,4-dioxononan-5-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S)-5-[[(2R,5S)-2-(3-carbamimidamidopropyl)-5-[[(2S)-2,3-dimethylbutanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxononanamide;(2R)-2-[(3S)-3-[[(2R,5S,6R)-5-[[(2S,5S)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(4-aminobutyl)-4-oxo-5-(4-oxononadecanoylamino)hexanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7S,8R)-8-hydroxy-7-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-5-oxononan-4-yl]amino]-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxohexan-2-yl]pentanediamide with MolForge

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Related Compounds

(3S,6R)-6-[[(2S,5S)-1-[[(3S,6S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5R)-6-[[(4S,7S)-9-amino-7-[[(2S,5R)-5-[[(4S,7R)-10-amino-7-[[(3S,6R)-10-amino-6-[[(4S,7S)-7-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-3-methyl-5-oxononan-4-yl]carbamoyl]-2-hydroxy-4-oxodecan-3-yl]carbamoyl]-3-methyl-5,10-dioxodecan-4-yl]carbamoyl]-1-(1H-indol-3-yl)-7-methyl-3-oxooctan-2-yl]carbamoyl]-3-methyl-5,9-dioxononan-4-yl]amino]-5-benzyl-1-carboxy-3,6-dioxohexan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]amino]-2-benzyl-1,4-dioxononan-5-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2S)-5-[[(2S)-5-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-(carboxymethyl)-4-oxopentanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxononanedioic acid
CID 167564987
(2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide
CID 158301909
(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-methyl-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-methylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;N-[(2S)-1-[[(4R)-5-[[(2S,5R)-9-amino-5-(methylcarbamoyl)-3-oxononan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexadecanamide;(2R)-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]-N-[(2S)-3-oxopentan-2-yl]pentanediamide
CID 158986196
N-[(2S,5S)-6-[[(4S,7S,8S)-2,8-dimethyl-7-[[(2S,5S)-7-methylsulfanyl-3-oxo-5-[[(2S)-3-oxopentan-2-yl]carbamoyl]-1-phenylheptan-2-yl]carbamoyl]-5-oxodecan-4-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]hexadecanamide
CID 58528559
(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 102601554
(4S)-4-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 155511473
N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 58528499
4-[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 171699281
(4S,7S)-10-amino-7-[[(2S,5S)-5-[[(2S,5S)-9-amino-5-[[(5S)-9-amino-5-[[(2S)-5-amino-2-methylpentanoyl]amino]-4-oxononanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-6-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxoheptanoyl]amino]-4-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6,10-dioxodecanoic acid;(2S,5S)-N-[(2S,5S)-9-amino-1-[[(5S)-9-amino-1-[[(3S)-4-methyl-2-oxohexan-3-yl]amino]-1,4-dioxononan-5-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]-5-[[(2R)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;N-[(3S,6S)-6-[[5-[[(4S)-8-amino-3-oxooctan-4-yl]amino]-2,5-dioxopentyl]carbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]hexadecanamide
CID 169425897
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 102601998
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175767356
(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
CID 177444545

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-9-amino-N-[(4S,7S)-8-[[(5S)-9-amino-1-[[(5S,8R)-1-amino-8-[[5-[[(2S,5R)-6-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]amino]-1,4-dioxononan-5-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S)-5-[[(2R,5S)-2-(3-carbamimidamidopropyl)-5-[[(2S)-2,3-dimethylbutanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxononanamide;(2R)-2-[(3S)-3-[[(2R,5S,6R)-5-[[(2S,5S)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(4-aminobutyl)-4-oxo-5-(4-oxononadecanoylamino)hexanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7S,8R)-8-hydroxy-7-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-5-oxononan-4-yl]amino]-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxohexan-2-yl]pentanediamide?
The IUPAC name of (2S,5S)-9-amino-N-[(4S,7S)-8-[[(5S)-9-amino-1-[[(5S,8R)-1-amino-8-[[5-[[(2S,5R)-6-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]amino]-1,4-dioxononan-5-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S)-5-[[(2R,5S)-2-(3-carbamimidamidopropyl)-5-[[(2S)-2,3-dimethylbutanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxononanamide;(2R)-2-[(3S)-3-[[(2R,5S,6R)-5-[[(2S,5S)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(4-aminobutyl)-4-oxo-5-(4-oxononadecanoylamino)hexanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7S,8R)-8-hydroxy-7-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-5-oxononan-4-yl]amino]-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxohexan-2-yl]pentanediamide (CID 157442378) is (2S,5S)-9-amino-N-[(4S,7S)-8-[[(5S)-9-amino-1-[[(5S,8R)-1-amino-8-[[5-[[(2S,5R)-6-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]amino]-1,4-dioxononan-5-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S)-5-[[(2R,5S)-2-(3-carbamimidamidopropyl)-5-[[(2S)-2,3-dimethylbutanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxononanamide;(2R)-2-[(3S)-3-[[(2R,5S,6R)-5-[[(2S,5S)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(4-aminobutyl)-4-oxo-5-(4-oxononadecanoylamino)hexanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7S,8R)-8-hydroxy-7-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-5-oxononan-4-yl]amino]-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxohexan-2-yl]pentanediamide.
What is the SMILES notation for (2S,5S)-9-amino-N-[(4S,7S)-8-[[(5S)-9-amino-1-[[(5S,8R)-1-amino-8-[[5-[[(2S,5R)-6-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]amino]-1,4-dioxononan-5-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S)-5-[[(2R,5S)-2-(3-carbamimidamidopropyl)-5-[[(2S)-2,3-dimethylbutanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxononanamide;(2R)-2-[(3S)-3-[[(2R,5S,6R)-5-[[(2S,5S)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(4-aminobutyl)-4-oxo-5-(4-oxononadecanoylamino)hexanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7S,8R)-8-hydroxy-7-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-5-oxononan-4-yl]amino]-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxohexan-2-yl]pentanediamide?
The canonical SMILES for (2S,5S)-9-amino-N-[(4S,7S)-8-[[(5S)-9-amino-1-[[(5S,8R)-1-amino-8-[[5-[[(2S,5R)-6-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]amino]-1,4-dioxononan-5-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S)-5-[[(2R,5S)-2-(3-carbamimidamidopropyl)-5-[[(2S)-2,3-dimethylbutanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxononanamide;(2R)-2-[(3S)-3-[[(2R,5S,6R)-5-[[(2S,5S)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(4-aminobutyl)-4-oxo-5-(4-oxononadecanoylamino)hexanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7S,8R)-8-hydroxy-7-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-5-oxononan-4-yl]amino]-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxohexan-2-yl]pentanediamide is CCCCCCCCCCCCCCCC(=O)CCC(=O)N[C@@H](C)C(=O)C[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N[C@H](C(=O)C[C@H](CO)C(=O)N[C@@H](C)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](C)C(=O)N[C@@H](CCC)C(=O)CC(C(=O)N[C@@H](CO)C(=O)CC)[C@@H](C)O)[C@@H](C)O.[H]/N=C(\N)NCCCC(CC(=O)[C@H](CCCCN)NC(=O)CCC(=O)[C@H](CCCCN)NC(=O)C(CO)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])CC(=O)[C@H](CO)NC(=O)[C@@H](C)C(C)C)CC(C)C)[C@@H](C)CC)C(=O)NCC(=O)CCC(=O)N[C@@H](CO)C(=O)CC(CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O.
What is the InChIKey of (2S,5S)-9-amino-N-[(4S,7S)-8-[[(5S)-9-amino-1-[[(5S,8R)-1-amino-8-[[5-[[(2S,5R)-6-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]amino]-1,4-dioxononan-5-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S)-5-[[(2R,5S)-2-(3-carbamimidamidopropyl)-5-[[(2S)-2,3-dimethylbutanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxononanamide;(2R)-2-[(3S)-3-[[(2R,5S,6R)-5-[[(2S,5S)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(4-aminobutyl)-4-oxo-5-(4-oxononadecanoylamino)hexanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7S,8R)-8-hydroxy-7-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-5-oxononan-4-yl]amino]-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxohexan-2-yl]pentanediamide?
The InChIKey is BRUZWXNLZHJFFW-MWERDAOLSA-N. The full InChI is InChI=1S/C104H173N23O26S.C87H142N12O20/c1-10-62(8)74(48-90(141)77(28-16-19-35-107)122-97(148)67(38-59(2)3)44-88(139)83(56-132)127-98(149)68(52-128)41-73(134)51-117-96(147)66(25-21-37-115-104(111)112)43-87(138)82(55-131)126-94(145)63(9)61(6)7)101(152)123-78(39-60(4)5)86(137)45-69(53-129)99(150)121-75(26-14-17-33-105)84(135)30-32-92(143)119-76(27-15-18-34-106)85(136)42-65(24-20-36-114-103(109)110)95(146)116-50-72(133)29-31-91(142)120-81(54-130)89(140)46-70(57-154)100(151)125-80(40-64-22-12-11-13-23-64)102(153)124-79(93(108)144)47-71-49-113-58-118-71;1-9-12-13-14-15-16-17-18-19-20-21-22-26-36-66(104)38-40-80(113)93-56(5)73(106)45-61(34-27-29-41-88)83(115)96-69(44-60-32-24-23-25-33-60)76(109)47-62(35-28-30-42-89)85(117)99-81(59(8)103)78(111)48-64(52-100)86(118)94-57(6)74(107)46-63(37-39-79(90)112)84(116)97-70(49-65-51-91-54-92-65)75(108)43-55(4)82(114)95-68(31-10-2)77(110)50-67(58(7)102)87(119)98-71(53-101)72(105)11-3/h11-13,22-23,49,58-63,65-70,74-83,128-132,154H,10,14-21,24-48,50-57,105-107H2,1-9H3,(H2,108,144)(H,113,118)(H,116,146)(H,117,147)(H,119,143)(H,120,142)(H,121,150)(H,122,148)(H,123,152)(H,124,153)(H,125,151)(H,126,145)(H,127,149)(H4,109,110,114)(H4,111,112,115);23-25,32-33,51,54-59,61-64,67-71,81,100-103H,9-22,26-31,34-50,52-53,88-89H2,1-8H3,(H2,90,112)(H,91,92)(H,93,113)(H,94,118)(H,95,114)(H,96,115)(H,97,116)(H,98,119)(H,99,117)/t62-,63-,65?,66+,67+,68-,69?,70?,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-;55-,56+,57+,58-,59-,61+,62+,63-,64-,67?,68+,69+,70+,71+,81+/m01/s1.
What are the key properties of (2S,5S)-9-amino-N-[(4S,7S)-8-[[(5S)-9-amino-1-[[(5S,8R)-1-amino-8-[[5-[[(2S,5R)-6-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]amino]-1,4-dioxononan-5-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S)-5-[[(2R,5S)-2-(3-carbamimidamidopropyl)-5-[[(2S)-2,3-dimethylbutanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxononanamide;(2R)-2-[(3S)-3-[[(2R,5S,6R)-5-[[(2S,5S)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(4-aminobutyl)-4-oxo-5-(4-oxononadecanoylamino)hexanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7S,8R)-8-hydroxy-7-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-5-oxononan-4-yl]amino]-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxohexan-2-yl]pentanediamide?
(2S,5S)-9-amino-N-[(4S,7S)-8-[[(5S)-9-amino-1-[[(5S,8R)-1-amino-8-[[5-[[(2S,5R)-6-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]amino]-1,4-dioxononan-5-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S)-5-[[(2R,5S)-2-(3-carbamimidamidopropyl)-5-[[(2S)-2,3-dimethylbutanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxononanamide;(2R)-2-[(3S)-3-[[(2R,5S,6R)-5-[[(2S,5S)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(4-aminobutyl)-4-oxo-5-(4-oxononadecanoylamino)hexanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7S,8R)-8-hydroxy-7-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-5-oxononan-4-yl]amino]-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxohexan-2-yl]pentanediamide has a molecular weight of 3869.89 g/mol, XLogP of 2.22, 158 rotatable bonds, 43 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-9-amino-N-[(4S,7S)-8-[[(5S)-9-amino-1-[[(5S,8R)-1-amino-8-[[5-[[(2S,5R)-6-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3,6-dioxo-5-(sulfanylmethyl)hexan-2-yl]amino]-2,5-dioxopentyl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]amino]-1,4-dioxononan-5-yl]amino]-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-5-[[(2S)-5-[[(2R,5S)-2-(3-carbamimidamidopropyl)-5-[[(2S)-2,3-dimethylbutanoyl]amino]-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxononanamide;(2R)-2-[(3S)-3-[[(2R,5S,6R)-5-[[(2S,5S)-2-(4-aminobutyl)-5-[[(2S,5S)-2-(4-aminobutyl)-4-oxo-5-(4-oxononadecanoylamino)hexanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxoheptanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7S,8R)-8-hydroxy-7-[[(2S)-1-hydroxy-3-oxopentan-2-yl]carbamoyl]-5-oxononan-4-yl]amino]-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxohexan-2-yl]pentanediamide is sourced from PubChem (CID 157442378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).