(2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide

C78H110N18O19 — CID 155089081

IUPAC(2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
SMILESCCCNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)O
InChIInChI=1S/C78H110N18O19/c1-9-28-82-67(104)62(39-97)94-78(115)66(44(7)99)96-76(113)56(31-42(4)5)88-69(106)54(26-27-63(79)102)87-68(105)53-21-15-16-29-81-64(103)36-61(92-71(108)58(32-46-17-11-10-12-18-46)93-77(114)65(43(6)98)95-75(112)55(30-41(2)3)85-45(8)100)74(111)91-60(35-49-38-80-40-84-49)73(110)89-57(33-47-22-24-50(101)25-23-47)70(107)90-59(72(109)86-53)34-48-37-83-52-20-14-13-19-51(48)52/h10-14,17-20,22-25,37-38,40-44,53-62,65-66,83,97-99,101H,9,15-16,21,26-36,39H2,1-8H3,(H2,79,102)(H,80,84)(H,81,103)(H,82,104)(H,85,100)(H,86,109)(H,87,105)(H,88,106)(H,89,110)(H,90,107)(H,91,111)(H,92,108)(H,93,114)(H,94,115)(H,95,112)(H,96,113)/t43-,44-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,65+,66+/m1/s1
InChIKeyLVSVENGFCHCYST-PHUVXPAUSA-N
MW1603.84 g/mol
LogP-2.97
Rot. Bonds36

About (2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide

(2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide (PubChem CID 155089081) has the molecular formula C78H110N18O19 and a molecular weight of 1603.84 g/mol. Its IUPAC name is (2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
PubChem CID155089081
Molecular FormulaC78H110N18O19
Molecular Weight1603.84 g/mol
Exact Mass1602.82
IUPAC Name(2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
SMILESCCCNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)O
InChIInChI=1S/C78H110N18O19/c1-9-28-82-67(104)62(39-97)94-78(115)66(44(7)99)96-76(113)56(31-42(4)5)88-69(106)54(26-27-63(79)102)87-68(105)53-21-15-16-29-81-64(103)36-61(92-71(108)58(32-46-17-11-10-12-18-46)93-77(114)65(43(6)98)95-75(112)55(30-41(2)3)85-45(8)100)74(111)91-60(35-49-38-80-40-84-49)73(110)89-57(33-47-22-24-50(101)25-23-47)70(107)90-59(72(109)86-53)34-48-37-83-52-20-14-13-19-51(48)52/h10-14,17-20,22-25,37-38,40-44,53-62,65-66,83,97-99,101H,9,15-16,21,26-36,39H2,1-8H3,(H2,79,102)(H,80,84)(H,81,103)(H,82,104)(H,85,100)(H,86,109)(H,87,105)(H,88,106)(H,89,110)(H,90,107)(H,91,111)(H,92,108)(H,93,114)(H,94,115)(H,95,112)(H,96,113)/t43-,44-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,65+,66+/m1/s1
InChIKeyLVSVENGFCHCYST-PHUVXPAUSA-N
XLogP-2.97
TPSA575.88 Ų
H-Bond Donors21
H-Bond Acceptors20
Rotatable Bonds36
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001603.84
LogP ≤ 5-2.97
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1020

Analyze (2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]pentanediamide
CID 155561757
(4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S,5S,8S,11S,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-2,5-bis(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicosane-11-carbonyl]amino]-5-oxopentanoic acid
CID 46937382
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,8S,11S,19S)-11-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[2-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-amino-2-oxoethyl)-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 90800766
(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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,8S,11S,19S)-11-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[2-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-amino-2-oxoethyl)-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 91527274
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,21S)-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-6-benzyl-3-[(2S)-butan-2-yl]-9-(2-carboxyethyl)-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclohenicos-12-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 44577341
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,20S)-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,5S,8S,11S,20S)-11-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,14,21-pentaoxo-8-propan-2-yl-1,4,7,10,15-pentazacyclohenicos-20-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-20-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 91933396
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,20S)-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-20-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 44588329
(3S,6R,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-butyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 89007925
(3S,6S,9R,12R,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 131632146
(3S,6S,9R,12S,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-24-carboxamide
CID 149357944
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6S,9S,12S,21S)-21-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclohenicos-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 91933392
5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,24S)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(nonadecanoylamino)-5-oxopentanoic acid
CID 91293244

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide (CID 155089081) is (2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide is CCCNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)O.
What is the InChIKey of (2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide?
The InChIKey is LVSVENGFCHCYST-PHUVXPAUSA-N. The full InChI is InChI=1S/C78H110N18O19/c1-9-28-82-67(104)62(39-97)94-78(115)66(44(7)99)96-76(113)56(31-42(4)5)88-69(106)54(26-27-63(79)102)87-68(105)53-21-15-16-29-81-64(103)36-61(92-71(108)58(32-46-17-11-10-12-18-46)93-77(114)65(43(6)98)95-75(112)55(30-41(2)3)85-45(8)100)74(111)91-60(35-49-38-80-40-84-49)73(110)89-57(33-47-22-24-50(101)25-23-47)70(107)90-59(72(109)86-53)34-48-37-83-52-20-14-13-19-51(48)52/h10-14,17-20,22-25,37-38,40-44,53-62,65-66,83,97-99,101H,9,15-16,21,26-36,39H2,1-8H3,(H2,79,102)(H,80,84)(H,81,103)(H,82,104)(H,85,100)(H,86,109)(H,87,105)(H,88,106)(H,89,110)(H,90,107)(H,91,111)(H,92,108)(H,93,114)(H,94,115)(H,95,112)(H,96,113)/t43-,44-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,65+,66+/m1/s1.
What are the key properties of (2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide?
(2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide has a molecular weight of 1603.84 g/mol, XLogP of -2.97, 36 rotatable bonds, 21 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,6S,9S,12S,20S)-12-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[(4-hydroxyphenyl)methyl]-9-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carbonyl]amino]-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide is sourced from PubChem (CID 155089081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).