(4S)-4-[[(5S,8S,11S,15E,20S)-20-acetamido-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-2-[(prop-2-enoylamino)methyl]-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,8S,11S,19S)-11-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-[(2S)-butan-2-yl]-8-(carboxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C79H124N20O21 — CID 162665195

IUPAC(4S)-4-[[(5S,8S,11S,15E,20S)-20-acetamido-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-2-[(prop-2-enoylamino)methyl]-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,8S,11S,19S)-11-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-[(2S)-butan-2-yl]-8-(carboxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESC=CC(=O)NCC1NC(=O)[C@@](C)(NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIInChI=1S/C79H124N20O21/c1-12-44(6)62-73(117)86-42-59(103)88-55(40-61(106)107)71(115)93-54(70(114)91-52(64(80)108)38-48-27-20-19-21-28-48)39-58(102)83-35-25-22-29-49(68(112)96-62)89-66(110)50(30-26-36-84-77(81)82)90-69(113)53(37-43(4)5)92-67(111)51(31-32-60(104)105)94-76(120)79(11)34-24-18-16-15-17-23-33-78(10,98-47(9)100)75(119)95-56(41-85-57(101)14-3)72(116)97-63(45(7)13-2)74(118)87-46(8)65(109)99-79/h14-16,19-21,27-28,43-46,49-56,62-63H,3,12-13,17-18,22-26,29-42H2,1-2,4-11H3,(H2,80,108)(H,83,102)(H,85,101)(H,86,117)(H,87,118)(H,88,103)(H,89,110)(H,90,113)(H,91,114)(H,92,111)(H,93,115)(H,94,120)(H,95,119)(H,96,112)(H,97,116)(H,98,100)(H,99,109)(H,104,105)(H,106,107)(H4,81,82,84)/b16-15+/t44-,45-,46-,49-,50-,51-,52-,53-,54-,55-,56?,62-,63-,78-,79-/m0/s1
InChIKeyUIHGXPLRLGWRAY-JKKHURIASA-N
MW1689.98 g/mol
LogP-3.61
Rot. Bonds32

About (4S)-4-[[(5S,8S,11S,15E,20S)-20-acetamido-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-2-[(prop-2-enoylamino)methyl]-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,8S,11S,19S)-11-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-[(2S)-butan-2-yl]-8-(carboxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(5S,8S,11S,15E,20S)-20-acetamido-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-2-[(prop-2-enoylamino)methyl]-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,8S,11S,19S)-11-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-[(2S)-butan-2-yl]-8-(carboxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 162665195) has the molecular formula C79H124N20O21 and a molecular weight of 1689.98 g/mol. Its IUPAC name is (4S)-4-[[(5S,8S,11S,15E,20S)-20-acetamido-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-2-[(prop-2-enoylamino)methyl]-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,8S,11S,19S)-11-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-[(2S)-butan-2-yl]-8-(carboxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(5S,8S,11S,15E,20S)-20-acetamido-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-2-[(prop-2-enoylamino)methyl]-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,8S,11S,19S)-11-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-[(2S)-butan-2-yl]-8-(carboxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID162665195
Molecular FormulaC79H124N20O21
Molecular Weight1689.98 g/mol
Exact Mass1688.92
IUPAC Name(4S)-4-[[(5S,8S,11S,15E,20S)-20-acetamido-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-2-[(prop-2-enoylamino)methyl]-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,8S,11S,19S)-11-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-[(2S)-butan-2-yl]-8-(carboxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESC=CC(=O)NCC1NC(=O)[C@@](C)(NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIInChI=1S/C79H124N20O21/c1-12-44(6)62-73(117)86-42-59(103)88-55(40-61(106)107)71(115)93-54(70(114)91-52(64(80)108)38-48-27-20-19-21-28-48)39-58(102)83-35-25-22-29-49(68(112)96-62)89-66(110)50(30-26-36-84-77(81)82)90-69(113)53(37-43(4)5)92-67(111)51(31-32-60(104)105)94-76(120)79(11)34-24-18-16-15-17-23-33-78(10,98-47(9)100)75(119)95-56(41-85-57(101)14-3)72(116)97-63(45(7)13-2)74(118)87-46(8)65(109)99-79/h14-16,19-21,27-28,43-46,49-56,62-63H,3,12-13,17-18,22-26,29-42H2,1-2,4-11H3,(H2,80,108)(H,83,102)(H,85,101)(H,86,117)(H,87,118)(H,88,103)(H,89,110)(H,90,113)(H,91,114)(H,92,111)(H,93,115)(H,94,120)(H,95,119)(H,96,112)(H,97,116)(H,98,100)(H,99,109)(H,104,105)(H,106,107)(H4,81,82,84)/b16-15+/t44-,45-,46-,49-,50-,51-,52-,53-,54-,55-,56?,62-,63-,78-,79-/m0/s1
InChIKeyUIHGXPLRLGWRAY-JKKHURIASA-N
XLogP-3.61
TPSA647.69 Ų
H-Bond Donors21
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001689.98
LogP ≤ 5-3.61
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-4-[[(5S,8S,11S,15E,20S)-20-acetamido-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-2-[(prop-2-enoylamino)methyl]-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,8S,11S,19S)-11-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-[(2S)-butan-2-yl]-8-(carboxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[(2S,5S,8S,11S,15E,20S)-20-acetamido-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]methylcarbamoyl]-3-methoxybenzenesulfonyl fluoride
CID 177376927
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(2S)-butan-2-yl]-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 71663673
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,20S)-20-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-8-(2-amino-2-oxoethyl)-5-[(1R)-1-hydroxyethyl]-11,20-dimethyl-2-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 146018958
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]butanoyl]amino]-N-[6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-5-(diaminomethylideneamino)pentanamide
CID 177447640
(6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid
CID 137409752
2-[(4R,13S,19S,22S,25S,31S,34S,37S,40S,43S,52S,58R)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-58-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-22-(3-amino-3-oxopropyl)-52-benzyl-31,40-bis[(2S)-butan-2-yl]-34,43-bis[3-(diaminomethylideneamino)propyl]-19-(hydroxymethyl)-25-methyl-13-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecazacyclononapentacont-37-yl]acetic acid
CID 118718481
(3R)-4-[[(2R)-1-[[(2R,3R)-1-[[(2R)-1-[[(3S,6R,9R,18S)-18-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-6-(2-amino-2-oxoethyl)-3-(hydroxymethyl)-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 56657694
(3S)-4-[[(2S)-1-[[(3S)-1-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6S,9S,12S,16Z,21S)-9-(4-aminobutyl)-21-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]-3,12,21-trimethyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(2-oxopropylamino)butanoic acid
CID 122519703
(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)-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
(2S)-6-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,16Z,22S)-22-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-8-(4-aminobutyl)-2,11,22-trimethyl-3,6,9,23-tetraoxo-5-propan-2-yl-1,4,7,10-tetrazacyclotricos-16-ene-11-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]hexanoic acid
CID 91898620
2-[(3S,6R,11R,14S,22R,25S,28S)-3,14-bis[(2S)-butan-2-yl]-11-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-22-methyl-6-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-2,5,13,16,18,21,24,27-octaoxo-8,9-dithia-1,4,12,15,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-25-yl]acetic acid
CID 171034326

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(5S,8S,11S,15E,20S)-20-acetamido-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-2-[(prop-2-enoylamino)methyl]-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,8S,11S,19S)-11-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-[(2S)-butan-2-yl]-8-(carboxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(5S,8S,11S,15E,20S)-20-acetamido-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-2-[(prop-2-enoylamino)methyl]-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,8S,11S,19S)-11-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-[(2S)-butan-2-yl]-8-(carboxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 162665195) is (4S)-4-[[(5S,8S,11S,15E,20S)-20-acetamido-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-2-[(prop-2-enoylamino)methyl]-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,8S,11S,19S)-11-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-[(2S)-butan-2-yl]-8-(carboxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(5S,8S,11S,15E,20S)-20-acetamido-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-2-[(prop-2-enoylamino)methyl]-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,8S,11S,19S)-11-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-[(2S)-butan-2-yl]-8-(carboxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(5S,8S,11S,15E,20S)-20-acetamido-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-2-[(prop-2-enoylamino)methyl]-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,8S,11S,19S)-11-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-[(2S)-butan-2-yl]-8-(carboxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is C=CC(=O)NCC1NC(=O)[C@@](C)(NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O.
What is the InChIKey of (4S)-4-[[(5S,8S,11S,15E,20S)-20-acetamido-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-2-[(prop-2-enoylamino)methyl]-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,8S,11S,19S)-11-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-[(2S)-butan-2-yl]-8-(carboxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is UIHGXPLRLGWRAY-JKKHURIASA-N. The full InChI is InChI=1S/C79H124N20O21/c1-12-44(6)62-73(117)86-42-59(103)88-55(40-61(106)107)71(115)93-54(70(114)91-52(64(80)108)38-48-27-20-19-21-28-48)39-58(102)83-35-25-22-29-49(68(112)96-62)89-66(110)50(30-26-36-84-77(81)82)90-69(113)53(37-43(4)5)92-67(111)51(31-32-60(104)105)94-76(120)79(11)34-24-18-16-15-17-23-33-78(10,98-47(9)100)75(119)95-56(41-85-57(101)14-3)72(116)97-63(45(7)13-2)74(118)87-46(8)65(109)99-79/h14-16,19-21,27-28,43-46,49-56,62-63H,3,12-13,17-18,22-26,29-42H2,1-2,4-11H3,(H2,80,108)(H,83,102)(H,85,101)(H,86,117)(H,87,118)(H,88,103)(H,89,110)(H,90,113)(H,91,114)(H,92,111)(H,93,115)(H,94,120)(H,95,119)(H,96,112)(H,97,116)(H,98,100)(H,99,109)(H,104,105)(H,106,107)(H4,81,82,84)/b16-15+/t44-,45-,46-,49-,50-,51-,52-,53-,54-,55-,56?,62-,63-,78-,79-/m0/s1.
What are the key properties of (4S)-4-[[(5S,8S,11S,15E,20S)-20-acetamido-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-2-[(prop-2-enoylamino)methyl]-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,8S,11S,19S)-11-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-[(2S)-butan-2-yl]-8-(carboxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(5S,8S,11S,15E,20S)-20-acetamido-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-2-[(prop-2-enoylamino)methyl]-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,8S,11S,19S)-11-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-[(2S)-butan-2-yl]-8-(carboxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1689.98 g/mol, XLogP of -3.61, 32 rotatable bonds, 21 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(5S,8S,11S,15E,20S)-20-acetamido-5-[(2S)-butan-2-yl]-8,11,20-trimethyl-3,6,9,21-tetraoxo-2-[(prop-2-enoylamino)methyl]-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,8S,11S,19S)-11-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-[(2S)-butan-2-yl]-8-(carboxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 162665195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).