(2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C76H118N14O16 — CID 44587157

About (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 44587157) has the molecular formula C76H118N14O16 and a molecular weight of 1483.86 g/mol. Its IUPAC name is (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 44587157
• Molecular Formula: C76H118N14O16
• Molecular Weight: 1483.86 g/mol
• Exact Mass: 1482.89
• IUPAC Name: (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)c2ccc(C)cc2)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@H](C)CC)[C@H](C)OC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C76H118N14O16/c1-19-44(15)59(72(101)89-62-47(18)106-76(105)58(42(12)13)85-64(93)50(21-3)78-66(95)52(37-48-27-23-22-24-28-48)80-68(97)54(38(4)5)82-71(100)60(45(16)20-2)87-74(62)103)86-65(94)51(29-25-35-77)79-67(96)53-30-26-36-90(53)75(104)57(41(10)11)84-69(98)56(40(8)9)83-73(102)61(46(17)91)88-70(99)55(39(6)7)81-63(92)49-33-31-43(14)32-34-49/h21-24,27-28,31-34,38-42,44-47,51-62,91H,19-20,25-26,29-30,35-37,77H2,1-18H3,(H,78,95)(H,79,96)(H,80,97)(H,81,92)(H,82,100)(H,83,102)(H,84,98)(H,85,93)(H,86,94)(H,87,103)(H,88,99)(H,89,101)/b50-21-/t44-,45-,46-,47+,51+,52+,53-,54-,55-,56+,57-,58+,59-,60-,61+,62-/m1/s1
• InChIKey: HBDPOHROJBJAJU-JJRDFJCWSA-N
• XLogP: 1.63
• TPSA: 442.06 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1483.86
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 44587157) is (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)c2ccc(C)cc2)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@H](C)CC)[C@H](C)OC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is HBDPOHROJBJAJU-JJRDFJCWSA-N. The full InChI is InChI=1S/C76H118N14O16/c1-19-44(15)59(72(101)89-62-47(18)106-76(105)58(42(12)13)85-64(93)50(21-3)78-66(95)52(37-48-27-23-22-24-28-48)80-68(97)54(38(4)5)82-71(100)60(45(16)20-2)87-74(62)103)86-65(94)51(29-25-35-77)79-67(96)53-30-26-36-90(53)75(104)57(41(10)11)84-69(98)56(40(8)9)83-73(102)61(46(17)91)88-70(99)55(39(6)7)81-63(92)49-33-31-43(14)32-34-49/h21-24,27-28,31-34,38-42,44-47,51-62,91H,19-20,25-26,29-30,35-37,77H2,1-18H3,(H,78,95)(H,79,96)(H,80,97)(H,81,92)(H,82,100)(H,83,102)(H,84,98)(H,85,93)(H,86,94)(H,87,103)(H,88,99)(H,89,101)/b50-21-/t44-,45-,46-,47+,51+,52+,53-,54-,55-,56+,57-,58+,59-,60-,61+,62-/m1/s1.

What are the key properties of (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

(2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1483.86 g/mol, XLogP of 1.63, 30 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 44587157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).