N-benzyl-N-[(2S,3R)-4-[[(2R)-2-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C33H48N3O5- — CID 57366110

About N-benzyl-N-[(2S,3R)-4-[[(2R)-2-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

N-benzyl-N-[(2S,3R)-4-[[(2R)-2-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 57366110) has the molecular formula C33H48N3O5- and a molecular weight of 566.76 g/mol. Its IUPAC name is N-benzyl-N-[(2S,3R)-4-[[(2R)-2-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: N-benzyl-N-[(2S,3R)-4-[[(2R)-2-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 57366110
• Molecular Formula: C33H48N3O5-
• Molecular Weight: 566.76 g/mol
• Exact Mass: 566.36
• IUPAC Name: N-benzyl-N-[(2S,3R)-4-[[(2R)-2-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)C(NC(=O)CC(C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)[O-])C(C)(C)C)C(C)C
• InChI: InChI=1S/C33H49N3O5/c1-22(2)30(23(3)4)35-29(38)19-26(33(5,6)7)31(39)34-20-28(37)27(18-24-14-10-8-11-15-24)36(32(40)41)21-25-16-12-9-13-17-25/h8-17,22-23,26-28,30,37H,18-21H2,1-7H3,(H,34,39)(H,35,38)(H,40,41)/p-1/t26?,27-,28+/m0/s1
• InChIKey: RQEPXSJDPUZFLN-GUQXXGRISA-M
• XLogP: 3.77
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.76
LogP ≤ 5	3.77
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)-2-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of N-benzyl-N-[(2S,3R)-4-[[(2R)-2-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 57366110) is N-benzyl-N-[(2S,3R)-4-[[(2R)-2-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for N-benzyl-N-[(2S,3R)-4-[[(2R)-2-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

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

What is the InChIKey of N-benzyl-N-[(2S,3R)-4-[[(2R)-2-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is RQEPXSJDPUZFLN-GUQXXGRISA-M. The full InChI is InChI=1S/C33H49N3O5/c1-22(2)30(23(3)4)35-29(38)19-26(33(5,6)7)31(39)34-20-28(37)27(18-24-14-10-8-11-15-24)36(32(40)41)21-25-16-12-9-13-17-25/h8-17,22-23,26-28,30,37H,18-21H2,1-7H3,(H,34,39)(H,35,38)(H,40,41)/p-1/t26?,27-,28+/m0/s1.

What are the key properties of N-benzyl-N-[(2S,3R)-4-[[(2R)-2-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

N-benzyl-N-[(2S,3R)-4-[[(2R)-2-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 566.76 g/mol, XLogP of 3.77, 14 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)-2-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57366110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).