(2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-15-[(2S)-butan-2-yl]-9-[(3,4-dichlorophenyl)methyl]-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-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C78H115Cl2F3N14O16 — CID 25034648

About (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-15-[(2S)-butan-2-yl]-9-[(3,4-dichlorophenyl)methyl]-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-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-15-[(2S)-butan-2-yl]-9-[(3,4-dichlorophenyl)methyl]-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-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 25034648) has the molecular formula C78H115Cl2F3N14O16 and a molecular weight of 1632.76 g/mol. Its IUPAC name is (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-15-[(2S)-butan-2-yl]-9-[(3,4-dichlorophenyl)methyl]-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-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-15-[(2S)-butan-2-yl]-9-[(3,4-dichlorophenyl)methyl]-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-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 25034648
• Molecular Formula: C78H115Cl2F3N14O16
• Molecular Weight: 1632.76 g/mol
• Exact Mass: 1630.79
• IUPAC Name: (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-15-[(2S)-butan-2-yl]-9-[(3,4-dichlorophenyl)methyl]-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-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: C/C=C1\NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)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)/C=C/c2ccc(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/C78H115Cl2F3N14O16/c1-18-42(14)61(73(108)96-64-45(17)113-77(112)60(41(12)13)92-65(100)51(20-3)85-67(102)53(36-47-27-31-49(79)50(80)35-47)87-69(104)57(38(6)7)89-72(107)62(43(15)19-2)94-75(64)110)93-66(101)52(23-21-33-84)86-68(103)54-24-22-34-97(54)76(111)59(40(10)11)91-71(106)58(39(8)9)90-74(109)63(44(16)98)95-70(105)56(37(4)5)88-55(99)32-28-46-25-29-48(30-26-46)78(81,82)83/h20,25-32,35,37-45,52-54,56-64,98H,18-19,21-24,33-34,36,84H2,1-17H3,(H,85,102)(H,86,103)(H,87,104)(H,88,99)(H,89,107)(H,90,109)(H,91,106)(H,92,100)(H,93,101)(H,94,110)(H,95,105)(H,96,108)/b32-28+,51-20-/t42-,43-,44+,45+,52-,53-,54+,56+,57+,58-,59+,60-,61+,62+,63-,64+/m0/s1
• InChIKey: UCQRWUPKLPVTSW-SXIOLBTCSA-N
• XLogP: 4.05
• TPSA: 442.06 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1632.76
LogP ≤ 5	4.05
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,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-15-[(2S)-butan-2-yl]-9-[(3,4-dichlorophenyl)methyl]-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-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-15-[(2S)-butan-2-yl]-9-[(3,4-dichlorophenyl)methyl]-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-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 25034648) is (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-15-[(2S)-butan-2-yl]-9-[(3,4-dichlorophenyl)methyl]-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-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]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,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-15-[(2S)-butan-2-yl]-9-[(3,4-dichlorophenyl)methyl]-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-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-15-[(2S)-butan-2-yl]-9-[(3,4-dichlorophenyl)methyl]-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-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is C/C=C1\NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)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)/C=C/c2ccc(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,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-15-[(2S)-butan-2-yl]-9-[(3,4-dichlorophenyl)methyl]-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-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is UCQRWUPKLPVTSW-SXIOLBTCSA-N. The full InChI is InChI=1S/C78H115Cl2F3N14O16/c1-18-42(14)61(73(108)96-64-45(17)113-77(112)60(41(12)13)92-65(100)51(20-3)85-67(102)53(36-47-27-31-49(79)50(80)35-47)87-69(104)57(38(6)7)89-72(107)62(43(15)19-2)94-75(64)110)93-66(101)52(23-21-33-84)86-68(103)54-24-22-34-97(54)76(111)59(40(10)11)91-71(106)58(39(8)9)90-74(109)63(44(16)98)95-70(105)56(37(4)5)88-55(99)32-28-46-25-29-48(30-26-46)78(81,82)83/h20,25-32,35,37-45,52-54,56-64,98H,18-19,21-24,33-34,36,84H2,1-17H3,(H,85,102)(H,86,103)(H,87,104)(H,88,99)(H,89,107)(H,90,109)(H,91,106)(H,92,100)(H,93,101)(H,94,110)(H,95,105)(H,96,108)/b32-28+,51-20-/t42-,43-,44+,45+,52-,53-,54+,56+,57+,58-,59+,60-,61+,62+,63-,64+/m0/s1.

What are the key properties of (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-15-[(2S)-butan-2-yl]-9-[(3,4-dichlorophenyl)methyl]-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-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

(2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-15-[(2S)-butan-2-yl]-9-[(3,4-dichlorophenyl)methyl]-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-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1632.76 g/mol, XLogP of 4.05, 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,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-15-[(2S)-butan-2-yl]-9-[(3,4-dichlorophenyl)methyl]-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-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25034648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).