N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C38H51N4O7- — CID 57366604

About N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57366604) has the molecular formula C38H51N4O7- and a molecular weight of 675.85 g/mol. Its IUPAC name is N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 57366604
• Molecular Formula: C38H51N4O7-
• Molecular Weight: 675.85 g/mol
• Exact Mass: 675.38
• IUPAC Name: N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)N(Cc1ccccc1)C(=O)[O-]
• InChI: InChI=1S/C38H52N4O7/c1-26(2)34(42(37(47)48)25-29-19-13-8-14-20-29)35(45)40-30(21-27-15-9-6-10-16-27)32(43)23-39-24-33(44)31(22-28-17-11-7-12-18-28)41-36(46)49-38(3,4)5/h6-20,26,30-34,39,43-44H,21-25H2,1-5H3,(H,40,45)(H,41,46)(H,47,48)/p-1/t30-,31-,32-,33+,34-/m0/s1
• InChIKey: OJVGKZNKILQHLX-ALJNDBQTSA-M
• XLogP: 3.03
• TPSA: 163.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.85
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57366604) is N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)N(Cc1ccccc1)C(=O)[O-].

What is the InChIKey of N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OJVGKZNKILQHLX-ALJNDBQTSA-M. The full InChI is InChI=1S/C38H52N4O7/c1-26(2)34(42(37(47)48)25-29-19-13-8-14-20-29)35(45)40-30(21-27-15-9-6-10-16-27)32(43)23-39-24-33(44)31(22-28-17-11-7-12-18-28)41-36(46)49-38(3,4)5/h6-20,26,30-34,39,43-44H,21-25H2,1-5H3,(H,40,45)(H,41,46)(H,47,48)/p-1/t30-,31-,32-,33+,34-/m0/s1.

What are the key properties of N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 675.85 g/mol, XLogP of 3.03, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57366604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).