N-benzyl-N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C29H40N3O5- — CID 57374021

About N-benzyl-N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

N-benzyl-N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 57374021) has the molecular formula C29H40N3O5- and a molecular weight of 510.66 g/mol. Its IUPAC name is N-benzyl-N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: N-benzyl-N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 57374021
• Molecular Formula: C29H40N3O5-
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.30
• IUPAC Name: N-benzyl-N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)NC(=O)CC(C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)[O-])C(C)(C)C
• InChI: InChI=1S/C29H41N3O5/c1-20(2)31-26(34)17-23(29(3,4)5)27(35)30-18-25(33)24(16-21-12-8-6-9-13-21)32(28(36)37)19-22-14-10-7-11-15-22/h6-15,20,23-25,33H,16-19H2,1-5H3,(H,30,35)(H,31,34)(H,36,37)/p-1/t23?,24-,25+/m0/s1
• InChIKey: JRFXKELLAXCAJF-NCPLZGKYSA-M
• XLogP: 2.50
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of N-benzyl-N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 57374021) is N-benzyl-N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for N-benzyl-N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for N-benzyl-N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)NC(=O)CC(C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)[O-])C(C)(C)C.

What is the InChIKey of N-benzyl-N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is JRFXKELLAXCAJF-NCPLZGKYSA-M. The full InChI is InChI=1S/C29H41N3O5/c1-20(2)31-26(34)17-23(29(3,4)5)27(35)30-18-25(33)24(16-21-12-8-6-9-13-21)32(28(36)37)19-22-14-10-7-11-15-22/h6-15,20,23-25,33H,16-19H2,1-5H3,(H,30,35)(H,31,34)(H,36,37)/p-1/t23?,24-,25+/m0/s1.

What are the key properties of N-benzyl-N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

N-benzyl-N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 510.66 g/mol, XLogP of 2.50, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57374021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).