(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-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C77H117F3N14O16 — CID 44587161

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-[[2-[4-(trifluoromethyl)phenyl]acetyl]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-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 44587161) has the molecular formula C77H117F3N14O16 and a molecular weight of 1551.86 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-[[2-[4-(trifluoromethyl)phenyl]acetyl]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-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 44587161
• Molecular Formula: C77H117F3N14O16
• Molecular Weight: 1551.86 g/mol
• Exact Mass: 1550.87
• 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-[[2-[4-(trifluoromethyl)phenyl]acetyl]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)Cc2ccc(C(F)(F)F)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/C77H117F3N14O16/c1-18-43(14)60(72(105)93-63-46(17)110-76(109)59(42(12)13)89-64(97)50(20-3)82-66(99)52(36-47-26-22-21-23-27-47)84-68(101)56(39(6)7)86-71(104)61(44(15)19-2)91-74(63)107)90-65(98)51(28-24-34-81)83-67(100)53-29-25-35-94(53)75(108)58(41(10)11)88-70(103)57(40(8)9)87-73(106)62(45(16)95)92-69(102)55(38(4)5)85-54(96)37-48-30-32-49(33-31-48)77(78,79)80/h20-23,26-27,30-33,38-46,51-53,55-63,95H,18-19,24-25,28-29,34-37,81H2,1-17H3,(H,82,99)(H,83,100)(H,84,101)(H,85,96)(H,86,104)(H,87,106)(H,88,103)(H,89,97)(H,90,98)(H,91,107)(H,92,102)(H,93,105)/b50-20-/t43-,44-,45-,46+,51+,52+,53-,55-,56-,57+,58-,59+,60-,61-,62+,63-/m1/s1
• InChIKey: RINPTLSHIMCURO-WKPZVCAJSA-N
• XLogP: 2.27
• TPSA: 442.06 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1551.86
LogP ≤ 5	2.27
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-[[2-[4-(trifluoromethyl)phenyl]acetyl]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-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 44587161) 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-[[2-[4-(trifluoromethyl)phenyl]acetyl]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-[[2-[4-(trifluoromethyl)phenyl]acetyl]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-[[2-[4-(trifluoromethyl)phenyl]acetyl]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)Cc2ccc(C(F)(F)F)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-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is RINPTLSHIMCURO-WKPZVCAJSA-N. The full InChI is InChI=1S/C77H117F3N14O16/c1-18-43(14)60(72(105)93-63-46(17)110-76(109)59(42(12)13)89-64(97)50(20-3)82-66(99)52(36-47-26-22-21-23-27-47)84-68(101)56(39(6)7)86-71(104)61(44(15)19-2)91-74(63)107)90-65(98)51(28-24-34-81)83-67(100)53-29-25-35-94(53)75(108)58(41(10)11)88-70(103)57(40(8)9)87-73(106)62(45(16)95)92-69(102)55(38(4)5)85-54(96)37-48-30-32-49(33-31-48)77(78,79)80/h20-23,26-27,30-33,38-46,51-53,55-63,95H,18-19,24-25,28-29,34-37,81H2,1-17H3,(H,82,99)(H,83,100)(H,84,101)(H,85,96)(H,86,104)(H,87,106)(H,88,103)(H,89,97)(H,90,98)(H,91,107)(H,92,102)(H,93,105)/b50-20-/t43-,44-,45-,46+,51+,52+,53-,55-,56-,57+,58-,59+,60-,61-,62+,63-/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-[[2-[4-(trifluoromethyl)phenyl]acetyl]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-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1551.86 g/mol, XLogP of 2.27, 31 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-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 44587161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).