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

C37H45N5O5S2 — CID 58416888

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

1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,9-dioxo-1-phenyldecan-2-yl]carbamate (PubChem CID 58416888) has the molecular formula C37H45N5O5S2 and a molecular weight of 703.93 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,9-dioxo-1-phenyldecan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,9-dioxo-1-phenyldecan-2-yl]carbamate
• PubChem CID: 58416888
• Molecular Formula: C37H45N5O5S2
• Molecular Weight: 703.93 g/mol
• Exact Mass: 703.29
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,9-dioxo-1-phenyldecan-2-yl]carbamate
• SMILES: CC(=O)[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)CC(CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
• InChI: InChI=1S/C37H45N5O5S2/c1-25(2)35-39-31(23-48-35)21-42(4)36(45)41-34(26(3)43)33(44)19-29(17-27-11-7-5-8-12-27)15-16-30(18-28-13-9-6-10-14-28)40-37(46)47-22-32-20-38-24-49-32/h5-14,20,23-25,29-30,34H,15-19,21-22H2,1-4H3,(H,40,46)(H,41,45)/t29?,30-,34+/m1/s1
• InChIKey: SAXMIMKSBHWKMT-MUECWOBSSA-N
• XLogP: 6.96
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.93
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,9-dioxo-1-phenyldecan-2-yl]carbamate (CID 58416888) is 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,9-dioxo-1-phenyldecan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,9-dioxo-1-phenyldecan-2-yl]carbamate is CC(=O)[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)CC(CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.

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

The InChIKey is SAXMIMKSBHWKMT-MUECWOBSSA-N. The full InChI is InChI=1S/C37H45N5O5S2/c1-25(2)35-39-31(23-48-35)21-42(4)36(45)41-34(26(3)43)33(44)19-29(17-27-11-7-5-8-12-27)15-16-30(18-28-13-9-6-10-14-28)40-37(46)47-22-32-20-38-24-49-32/h5-14,20,23-25,29-30,34H,15-19,21-22H2,1-4H3,(H,40,46)(H,41,45)/t29?,30-,34+/m1/s1.

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

1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,9-dioxo-1-phenyldecan-2-yl]carbamate has a molecular weight of 703.93 g/mol, XLogP of 6.96, 18 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-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,9-dioxo-1-phenyldecan-2-yl]carbamate is sourced from PubChem (CID 58416888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).