tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid

C38H53N3O7 — CID 57366801

About tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid

tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 57366801) has the molecular formula C38H53N3O7 and a molecular weight of 663.86 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 57366801
• Molecular Formula: C38H53N3O7
• Molecular Weight: 663.86 g/mol
• Exact Mass: 663.39
• IUPAC Name: tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid
• SMILES: CC(C)(CCOCc1ccccc1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C38H53N3O7/c1-37(2,3)41(36(45)46)32(24-29-17-11-7-12-18-29)34(43)26-39-25-33(42)31(23-28-15-9-6-10-16-28)40-35(44)48-38(4,5)21-22-47-27-30-19-13-8-14-20-30/h6-20,31-34,39,42-43H,21-27H2,1-5H3,(H,40,44)(H,45,46)/t31-,32-,33+,34+/m0/s1
• InChIKey: MJCOTPKAECWCDW-PSWJWLENSA-N
• XLogP: 5.41
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.86
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid (CID 57366801) is tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid is CC(C)(CCOCc1ccccc1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C.

What is the InChIKey of tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is MJCOTPKAECWCDW-PSWJWLENSA-N. The full InChI is InChI=1S/C38H53N3O7/c1-37(2,3)41(36(45)46)32(24-29-17-11-7-12-18-29)34(43)26-39-25-33(42)31(23-28-15-9-6-10-16-28)40-35(44)48-38(4,5)21-22-47-27-30-19-13-8-14-20-30/h6-20,31-34,39,42-43H,21-27H2,1-5H3,(H,40,44)(H,45,46)/t31-,32-,33+,34+/m0/s1.

What are the key properties of tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid?

tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 663.86 g/mol, XLogP of 5.41, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 57366801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).