(2R)-2-amino-N-[[(2S)-1-[(2S,3R)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propyl]phenyl]prop-2-ynoxy]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide

C62H80F3N9O9 — CID 57381207

About (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propyl]phenyl]prop-2-ynoxy]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide

(2R)-2-amino-N-[[(2S)-1-[(2S,3R)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propyl]phenyl]prop-2-ynoxy]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide (PubChem CID 57381207) has the molecular formula C62H80F3N9O9 and a molecular weight of 1152.37 g/mol. Its IUPAC name is (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propyl]phenyl]prop-2-ynoxy]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propyl]phenyl]prop-2-ynoxy]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide
• PubChem CID: 57381207
• Molecular Formula: C62H80F3N9O9
• Molecular Weight: 1152.37 g/mol
• Exact Mass: 1151.60
• IUPAC Name: (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propyl]phenyl]prop-2-ynoxy]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(C#CCO[C@H](C)[C@H](NC(=O)[C@H](CO)NC)C(=O)N2CCC[C@H]2CN(CCc2ccccc2)C(=O)[C@H](N)Cc2ccc(OC)cc2)cc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C62H80F3N9O9/c1-42(67-3)56(76)69-53(59(79)73-32-12-21-50(73)40-72(61(81)62(63,64)65)35-31-45-17-10-7-11-18-45)38-48-24-22-46(23-25-48)19-14-36-83-43(2)55(70-57(77)54(41-75)68-4)60(80)74-33-13-20-49(74)39-71(34-30-44-15-8-6-9-16-44)58(78)52(66)37-47-26-28-51(82-5)29-27-47/h6-11,15-18,22-29,42-43,49-50,52-55,67-68,75H,12-13,20-21,30-41,66H2,1-5H3,(H,69,76)(H,70,77)/t42-,43+,49-,50-,52+,53-,54-,55-/m0/s1
• InChIKey: HLFUKRFPSMFVDS-CPCRXMCNSA-N
• XLogP: 3.41
• TPSA: 228.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.37
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propyl]phenyl]prop-2-ynoxy]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide?

The IUPAC name of (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propyl]phenyl]prop-2-ynoxy]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide (CID 57381207) is (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propyl]phenyl]prop-2-ynoxy]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide.

What is the SMILES notation for (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propyl]phenyl]prop-2-ynoxy]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide?

The canonical SMILES for (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propyl]phenyl]prop-2-ynoxy]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide is CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(C#CCO[C@H](C)[C@H](NC(=O)[C@H](CO)NC)C(=O)N2CCC[C@H]2CN(CCc2ccccc2)C(=O)[C@H](N)Cc2ccc(OC)cc2)cc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F.

What is the InChIKey of (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propyl]phenyl]prop-2-ynoxy]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide?

The InChIKey is HLFUKRFPSMFVDS-CPCRXMCNSA-N. The full InChI is InChI=1S/C62H80F3N9O9/c1-42(67-3)56(76)69-53(59(79)73-32-12-21-50(73)40-72(61(81)62(63,64)65)35-31-45-17-10-7-11-18-45)38-48-24-22-46(23-25-48)19-14-36-83-43(2)55(70-57(77)54(41-75)68-4)60(80)74-33-13-20-49(74)39-71(34-30-44-15-8-6-9-16-44)58(78)52(66)37-47-26-28-51(82-5)29-27-47/h6-11,15-18,22-29,42-43,49-50,52-55,67-68,75H,12-13,20-21,30-41,66H2,1-5H3,(H,69,76)(H,70,77)/t42-,43+,49-,50-,52+,53-,54-,55-/m0/s1.

What are the key properties of (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propyl]phenyl]prop-2-ynoxy]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide?

(2R)-2-amino-N-[[(2S)-1-[(2S,3R)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propyl]phenyl]prop-2-ynoxy]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide has a molecular weight of 1152.37 g/mol, XLogP of 3.41, 28 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[[(2S)-1-[(2S,3R)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propyl]phenyl]prop-2-ynoxy]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-methoxyphenyl)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 57381207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).