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

C34H52N4O7 — CID 57362773

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

tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[methoxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 57362773) has the molecular formula C34H52N4O7 and a molecular weight of 628.81 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[methoxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-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-[[(2S)-2-[methoxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 57362773
• Molecular Formula: C34H52N4O7
• Molecular Weight: 628.81 g/mol
• Exact Mass: 628.38
• IUPAC Name: tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[methoxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid
• SMILES: COC(=O)N(C)[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C34H52N4O7/c1-33(2,3)29(37(7)32(44)45-8)30(41)36-25(19-23-15-11-9-12-16-23)27(39)21-35-22-28(40)26(20-24-17-13-10-14-18-24)38(31(42)43)34(4,5)6/h9-18,25-29,35,39-40H,19-22H2,1-8H3,(H,36,41)(H,42,43)/t25-,26-,27+,28+,29+/m0/s1
• InChIKey: IFONACGPEDJHOT-MUPNWXRXSA-N
• XLogP: 3.53
• TPSA: 151.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.81
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[methoxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-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-[[(2S)-2-[methoxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid (CID 57362773) is tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[methoxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-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-[[(2S)-2-[methoxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-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-[[(2S)-2-[methoxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid is COC(=O)N(C)[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)C(C)(C)C.

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

The InChIKey is IFONACGPEDJHOT-MUPNWXRXSA-N. The full InChI is InChI=1S/C34H52N4O7/c1-33(2,3)29(37(7)32(44)45-8)30(41)36-25(19-23-15-11-9-12-16-23)27(39)21-35-22-28(40)26(20-24-17-13-10-14-18-24)38(31(42)43)34(4,5)6/h9-18,25-29,35,39-40H,19-22H2,1-8H3,(H,36,41)(H,42,43)/t25-,26-,27+,28+,29+/m0/s1.

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

tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[methoxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 628.81 g/mol, XLogP of 3.53, 14 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-[[(2S)-2-[methoxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 57362773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).