1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-methyl-8-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate

C38H49N5O4S2 — CID 58416976

About 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-methyl-8-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-methyl-8-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate (PubChem CID 58416976) has the molecular formula C38H49N5O4S2 and a molecular weight of 703.98 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-methyl-8-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-methyl-8-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate
• PubChem CID: 58416976
• Molecular Formula: C38H49N5O4S2
• Molecular Weight: 703.98 g/mol
• Exact Mass: 703.32
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-methyl-8-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate
• SMILES: CC(C)c1nc(CNC(=O)N(C)[C@H](C(=O)CC(CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
• InChI: InChI=1S/C38H49N5O4S2/c1-26(2)35(43(5)37(45)40-21-32-24-48-36(41-32)27(3)4)34(44)20-30(18-28-12-8-6-9-13-28)16-17-31(19-29-14-10-7-11-15-29)42-38(46)47-23-33-22-39-25-49-33/h6-15,22,24-27,30-31,35H,16-21,23H2,1-5H3,(H,40,45)(H,42,46)/t30?,31-,35+/m1/s1
• InChIKey: VJJQTPUGTLCNBN-ZPRQHYEISA-N
• XLogP: 8.02
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.98
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-methyl-8-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-methyl-8-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate (CID 58416976) is 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-methyl-8-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-methyl-8-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-methyl-8-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate is CC(C)c1nc(CNC(=O)N(C)[C@H](C(=O)CC(CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-methyl-8-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate?

The InChIKey is VJJQTPUGTLCNBN-ZPRQHYEISA-N. The full InChI is InChI=1S/C38H49N5O4S2/c1-26(2)35(43(5)37(45)40-21-32-24-48-36(41-32)27(3)4)34(44)20-30(18-28-12-8-6-9-13-28)16-17-31(19-29-14-10-7-11-15-29)42-38(46)47-23-33-22-39-25-49-33/h6-15,22,24-27,30-31,35H,16-21,23H2,1-5H3,(H,40,45)(H,42,46)/t30?,31-,35+/m1/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-methyl-8-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-methyl-8-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate has a molecular weight of 703.98 g/mol, XLogP of 8.02, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-methyl-8-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate is sourced from PubChem (CID 58416976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).