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

C74H123N15O15 — CID 44587014

About (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclononadec-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-(5-methylhexanoylamino)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)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclononadec-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-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 44587014) has the molecular formula C74H123N15O15 and a molecular weight of 1462.89 g/mol. Its IUPAC name is (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclononadec-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-(5-methylhexanoylamino)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)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclononadec-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-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 44587014
• Molecular Formula: C74H123N15O15
• Molecular Weight: 1462.89 g/mol
• Exact Mass: 1461.93
• IUPAC Name: (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclononadec-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-(5-methylhexanoylamino)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)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@H](C)CC)CNC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C74H123N15O15/c1-19-44(16)59(71(101)80-51-37-76-67(97)54(39(6)7)82-62(92)48(21-3)77-64(94)50(36-47-29-23-22-24-30-47)79-68(98)56(41(10)11)83-72(102)60(45(17)20-2)87-65(51)95)86-63(93)49(31-26-34-75)78-66(96)52-32-27-35-89(52)74(104)58(43(14)15)85-70(100)57(42(12)13)84-73(103)61(46(18)90)88-69(99)55(40(8)9)81-53(91)33-25-28-38(4)5/h21-24,29-30,38-46,49-52,54-61,90H,19-20,25-28,31-37,75H2,1-18H3,(H,76,97)(H,77,94)(H,78,96)(H,79,98)(H,80,101)(H,81,91)(H,82,92)(H,83,102)(H,84,103)(H,85,100)(H,86,93)(H,87,95)(H,88,99)/b48-21-/t44-,45-,46-,49+,50+,51-,52-,54+,55-,56-,57+,58-,59-,60-,61+/m1/s1
• InChIKey: IMCLPRFJVVCFAP-XICDWQAPSA-N
• XLogP: 1.02
• TPSA: 444.86 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1462.89
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclononadec-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-(5-methylhexanoylamino)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)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclononadec-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-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 44587014) is (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclononadec-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-(5-methylhexanoylamino)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)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclononadec-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-(5-methylhexanoylamino)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)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclononadec-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-(5-methylhexanoylamino)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)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@H](C)CC)CNC(=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)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclononadec-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-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is IMCLPRFJVVCFAP-XICDWQAPSA-N. The full InChI is InChI=1S/C74H123N15O15/c1-19-44(16)59(71(101)80-51-37-76-67(97)54(39(6)7)82-62(92)48(21-3)77-64(94)50(36-47-29-23-22-24-30-47)79-68(98)56(41(10)11)83-72(102)60(45(17)20-2)87-65(51)95)86-63(93)49(31-26-34-75)78-66(96)52-32-27-35-89(52)74(104)58(43(14)15)85-70(100)57(42(12)13)84-73(103)61(46(18)90)88-69(99)55(40(8)9)81-53(91)33-25-28-38(4)5/h21-24,29-30,38-46,49-52,54-61,90H,19-20,25-28,31-37,75H2,1-18H3,(H,76,97)(H,77,94)(H,78,96)(H,79,98)(H,80,101)(H,81,91)(H,82,92)(H,83,102)(H,84,103)(H,85,100)(H,86,93)(H,87,95)(H,88,99)/b48-21-/t44-,45-,46-,49+,50+,51-,52-,54+,55-,56-,57+,58-,59-,60-,61+/m1/s1.

What are the key properties of (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclononadec-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-(5-methylhexanoylamino)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)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclononadec-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-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1462.89 g/mol, XLogP of 1.02, 33 rotatable bonds, 15 hydrogen bond donors, and 16 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)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclononadec-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-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 44587014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).