1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-9-hydroxy-7-oxo-1-phenylnonan-2-yl]carbamate

C35H41N5O5S2 — CID 58416962

About 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-9-hydroxy-7-oxo-1-phenylnonan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-9-hydroxy-7-oxo-1-phenylnonan-2-yl]carbamate (PubChem CID 58416962) has the molecular formula C35H41N5O5S2 and a molecular weight of 675.88 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-9-hydroxy-7-oxo-1-phenylnonan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-9-hydroxy-7-oxo-1-phenylnonan-2-yl]carbamate
• PubChem CID: 58416962
• Molecular Formula: C35H41N5O5S2
• Molecular Weight: 675.88 g/mol
• Exact Mass: 675.25
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-9-hydroxy-7-oxo-1-phenylnonan-2-yl]carbamate
• SMILES: O=C(N[C@H](CCC(CC(=O)[C@H](CO)NC(=O)N(Cc1cncs1)C1CC1)Cc1ccccc1)Cc1ccccc1)OCc1cncs1
• InChI: InChI=1S/C35H41N5O5S2/c41-21-32(39-34(43)40(29-13-14-29)20-30-18-36-23-46-30)33(42)17-27(15-25-7-3-1-4-8-25)11-12-28(16-26-9-5-2-6-10-26)38-35(44)45-22-31-19-37-24-47-31/h1-10,18-19,23-24,27-29,32,41H,11-17,20-22H2,(H,38,44)(H,39,43)/t27?,28-,32+/m1/s1
• InChIKey: VZICYNBNUFJBQU-HMXQKIDWSA-N
• XLogP: 5.77
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.88
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-9-hydroxy-7-oxo-1-phenylnonan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-9-hydroxy-7-oxo-1-phenylnonan-2-yl]carbamate (CID 58416962) is 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-9-hydroxy-7-oxo-1-phenylnonan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-9-hydroxy-7-oxo-1-phenylnonan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-9-hydroxy-7-oxo-1-phenylnonan-2-yl]carbamate is O=C(N[C@H](CCC(CC(=O)[C@H](CO)NC(=O)N(Cc1cncs1)C1CC1)Cc1ccccc1)Cc1ccccc1)OCc1cncs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-9-hydroxy-7-oxo-1-phenylnonan-2-yl]carbamate?

The InChIKey is VZICYNBNUFJBQU-HMXQKIDWSA-N. The full InChI is InChI=1S/C35H41N5O5S2/c41-21-32(39-34(43)40(29-13-14-29)20-30-18-36-23-46-30)33(42)17-27(15-25-7-3-1-4-8-25)11-12-28(16-26-9-5-2-6-10-26)38-35(44)45-22-31-19-37-24-47-31/h1-10,18-19,23-24,27-29,32,41H,11-17,20-22H2,(H,38,44)(H,39,43)/t27?,28-,32+/m1/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-9-hydroxy-7-oxo-1-phenylnonan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-9-hydroxy-7-oxo-1-phenylnonan-2-yl]carbamate has a molecular weight of 675.88 g/mol, XLogP of 5.77, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-9-hydroxy-7-oxo-1-phenylnonan-2-yl]carbamate is sourced from PubChem (CID 58416962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).