(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methoxycarbonyl-4-oxobutyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C57H67N7O12 — CID 161087769

About (2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methoxycarbonyl-4-oxobutyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methoxycarbonyl-4-oxobutyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 161087769) has the molecular formula C57H67N7O12 and a molecular weight of 1042.20 g/mol. Its IUPAC name is (2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methoxycarbonyl-4-oxobutyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methoxycarbonyl-4-oxobutyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 161087769
• Molecular Formula: C57H67N7O12
• Molecular Weight: 1042.20 g/mol
• Exact Mass: 1041.48
• IUPAC Name: (2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methoxycarbonyl-4-oxobutyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: COC(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(OCc2cn([C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)O)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)C)C3)nn2)cc1
• InChI: InChI=1S/C57H67N7O12/c1-34(2)50(59-51(66)35(3)62(7)56(72)76-57(4,5)6)53(68)63-31-40(29-48(63)52(67)58-47(54(69)70)27-36-16-10-9-11-17-36)64-30-39(60-61-64)32-74-41-24-22-37(23-25-41)26-38(55(71)73-8)28-49(65)75-33-46-44-20-14-12-18-42(44)43-19-13-15-21-45(43)46/h9-25,30,34-35,38,40,46-48,50H,26-29,31-33H2,1-8H3,(H,58,67)(H,59,66)(H,69,70)/t35-,38+,40-,47-,48-,50-/m0/s1
• InChIKey: OECRQGULGKWVGP-ZTSYOBOKSA-N
• XLogP: 6.28
• TPSA: 237.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.20
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methoxycarbonyl-4-oxobutyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methoxycarbonyl-4-oxobutyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 161087769) is (2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methoxycarbonyl-4-oxobutyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methoxycarbonyl-4-oxobutyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methoxycarbonyl-4-oxobutyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is COC(=O)[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(OCc2cn([C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)O)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)C)C3)nn2)cc1.

What is the InChIKey of (2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methoxycarbonyl-4-oxobutyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is OECRQGULGKWVGP-ZTSYOBOKSA-N. The full InChI is InChI=1S/C57H67N7O12/c1-34(2)50(59-51(66)35(3)62(7)56(72)76-57(4,5)6)53(68)63-31-40(29-48(63)52(67)58-47(54(69)70)27-36-16-10-9-11-17-36)64-30-39(60-61-64)32-74-41-24-22-37(23-25-41)26-38(55(71)73-8)28-49(65)75-33-46-44-20-14-12-18-42(44)43-19-13-15-21-45(43)46/h9-25,30,34-35,38,40,46-48,50H,26-29,31-33H2,1-8H3,(H,58,67)(H,59,66)(H,69,70)/t35-,38+,40-,47-,48-,50-/m0/s1.

What are the key properties of (2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methoxycarbonyl-4-oxobutyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methoxycarbonyl-4-oxobutyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 1042.20 g/mol, XLogP of 6.28, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methoxycarbonyl-4-oxobutyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 161087769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).