1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[cyclohexylmethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C34H41N5O5S — CID 59603319

About 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[cyclohexylmethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[cyclohexylmethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59603319) has the molecular formula C34H41N5O5S and a molecular weight of 631.80 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[cyclohexylmethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[cyclohexylmethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59603319
• Molecular Formula: C34H41N5O5S
• Molecular Weight: 631.80 g/mol
• Exact Mass: 631.28
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[cyclohexylmethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCCC1)C(=O)c1ccc2nc(N3CCCC3)oc2c1)OCc1cncs1
• InChI: InChI=1S/C34H41N5O5S/c40-30(29(17-24-9-3-1-4-10-24)37-34(42)43-22-27-19-35-23-45-27)21-39(20-25-11-5-2-6-12-25)32(41)26-13-14-28-31(18-26)44-33(36-28)38-15-7-8-16-38/h1,3-4,9-10,13-14,18-19,23,25,29-30,40H,2,5-8,11-12,15-17,20-22H2,(H,37,42)/t29-,30+/m0/s1
• InChIKey: ONFQJVPTMPUNDQ-XZWHSSHBSA-N
• XLogP: 5.81
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.80
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[cyclohexylmethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[cyclohexylmethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59603319) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[cyclohexylmethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[cyclohexylmethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[cyclohexylmethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCCC1)C(=O)c1ccc2nc(N3CCCC3)oc2c1)OCc1cncs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[cyclohexylmethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is ONFQJVPTMPUNDQ-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H41N5O5S/c40-30(29(17-24-9-3-1-4-10-24)37-34(42)43-22-27-19-35-23-45-27)21-39(20-25-11-5-2-6-12-25)32(41)26-13-14-28-31(18-26)44-33(36-28)38-15-7-8-16-38/h1,3-4,9-10,13-14,18-19,23,25,29-30,40H,2,5-8,11-12,15-17,20-22H2,(H,37,42)/t29-,30+/m0/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[cyclohexylmethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[cyclohexylmethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 631.80 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[cyclohexylmethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59603319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).