pyridin-4-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C32H39N5O5 — CID 59603329

About pyridin-4-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

pyridin-4-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59603329) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is pyridin-4-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: pyridin-4-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59603329
• Molecular Formula: C32H39N5O5
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.30
• IUPAC Name: pyridin-4-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CCN(C)c1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3ccncc3)cc2o1
• InChI: InChI=1S/C32H39N5O5/c1-5-36(4)31-34-26-12-11-25(18-29(26)42-31)30(39)37(19-22(2)3)20-28(38)27(17-23-9-7-6-8-10-23)35-32(40)41-21-24-13-15-33-16-14-24/h6-16,18,22,27-28,38H,5,17,19-21H2,1-4H3,(H,35,40)/t27-,28+/m0/s1
• InChIKey: NBXKPHVFWKOIHD-WUFINQPMSA-N
• XLogP: 4.68
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of pyridin-4-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59603329) is pyridin-4-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for pyridin-4-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for pyridin-4-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCN(C)c1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3ccncc3)cc2o1.

What is the InChIKey of pyridin-4-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is NBXKPHVFWKOIHD-WUFINQPMSA-N. The full InChI is InChI=1S/C32H39N5O5/c1-5-36(4)31-34-26-12-11-25(18-29(26)42-31)30(39)37(19-22(2)3)20-28(38)27(17-23-9-7-6-8-10-23)35-32(40)41-21-24-13-15-33-16-14-24/h6-16,18,22,27-28,38H,5,17,19-21H2,1-4H3,(H,35,40)/t27-,28+/m0/s1.

What are the key properties of pyridin-4-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

pyridin-4-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 573.69 g/mol, XLogP of 4.68, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-4-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59603329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).