benzyl N-[1-[2-[[[2-[cyclopropyl(cyclopropylmethyl)amino]-4-formyl-2H-1,3-thiazole-3-carbonyl]amino]carbamoyl]-1,3-thiazol-4-yl]-3-methylbutyl]carbamate

C29H36N6O5S2 — CID 173233081

About benzyl N-[1-[2-[[[2-[cyclopropyl(cyclopropylmethyl)amino]-4-formyl-2H-1,3-thiazole-3-carbonyl]amino]carbamoyl]-1,3-thiazol-4-yl]-3-methylbutyl]carbamate

benzyl N-[1-[2-[[[2-[cyclopropyl(cyclopropylmethyl)amino]-4-formyl-2H-1,3-thiazole-3-carbonyl]amino]carbamoyl]-1,3-thiazol-4-yl]-3-methylbutyl]carbamate (PubChem CID 173233081) has the molecular formula C29H36N6O5S2 and a molecular weight of 612.78 g/mol. Its IUPAC name is benzyl N-[1-[2-[[[2-[cyclopropyl(cyclopropylmethyl)amino]-4-formyl-2H-1,3-thiazole-3-carbonyl]amino]carbamoyl]-1,3-thiazol-4-yl]-3-methylbutyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[2-[[[2-[cyclopropyl(cyclopropylmethyl)amino]-4-formyl-2H-1,3-thiazole-3-carbonyl]amino]carbamoyl]-1,3-thiazol-4-yl]-3-methylbutyl]carbamate
• PubChem CID: 173233081
• Molecular Formula: C29H36N6O5S2
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.22
• IUPAC Name: benzyl N-[1-[2-[[[2-[cyclopropyl(cyclopropylmethyl)amino]-4-formyl-2H-1,3-thiazole-3-carbonyl]amino]carbamoyl]-1,3-thiazol-4-yl]-3-methylbutyl]carbamate
• SMILES: CC(C)CC(NC(=O)OCc1ccccc1)c1csc(C(=O)NNC(=O)N2C(C=O)=CSC2N(CC2CC2)C2CC2)n1
• InChI: InChI=1S/C29H36N6O5S2/c1-18(2)12-23(31-28(39)40-15-20-6-4-3-5-7-20)24-17-41-26(30-24)25(37)32-33-27(38)35-22(14-36)16-42-29(35)34(21-10-11-21)13-19-8-9-19/h3-7,14,16-19,21,23,29H,8-13,15H2,1-2H3,(H,31,39)(H,32,37)(H,33,38)
• InChIKey: UUNMVEHQROMAFE-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[[[2-[cyclopropyl(cyclopropylmethyl)amino]-4-formyl-2H-1,3-thiazole-3-carbonyl]amino]carbamoyl]-1,3-thiazol-4-yl]-3-methylbutyl]carbamate?

The IUPAC name of benzyl N-[1-[2-[[[2-[cyclopropyl(cyclopropylmethyl)amino]-4-formyl-2H-1,3-thiazole-3-carbonyl]amino]carbamoyl]-1,3-thiazol-4-yl]-3-methylbutyl]carbamate (CID 173233081) is benzyl N-[1-[2-[[[2-[cyclopropyl(cyclopropylmethyl)amino]-4-formyl-2H-1,3-thiazole-3-carbonyl]amino]carbamoyl]-1,3-thiazol-4-yl]-3-methylbutyl]carbamate.

What is the SMILES notation for benzyl N-[1-[2-[[[2-[cyclopropyl(cyclopropylmethyl)amino]-4-formyl-2H-1,3-thiazole-3-carbonyl]amino]carbamoyl]-1,3-thiazol-4-yl]-3-methylbutyl]carbamate?

The canonical SMILES for benzyl N-[1-[2-[[[2-[cyclopropyl(cyclopropylmethyl)amino]-4-formyl-2H-1,3-thiazole-3-carbonyl]amino]carbamoyl]-1,3-thiazol-4-yl]-3-methylbutyl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)c1csc(C(=O)NNC(=O)N2C(C=O)=CSC2N(CC2CC2)C2CC2)n1.

What is the InChIKey of benzyl N-[1-[2-[[[2-[cyclopropyl(cyclopropylmethyl)amino]-4-formyl-2H-1,3-thiazole-3-carbonyl]amino]carbamoyl]-1,3-thiazol-4-yl]-3-methylbutyl]carbamate?

The InChIKey is UUNMVEHQROMAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O5S2/c1-18(2)12-23(31-28(39)40-15-20-6-4-3-5-7-20)24-17-41-26(30-24)25(37)32-33-27(38)35-22(14-36)16-42-29(35)34(21-10-11-21)13-19-8-9-19/h3-7,14,16-19,21,23,29H,8-13,15H2,1-2H3,(H,31,39)(H,32,37)(H,33,38).

What are the key properties of benzyl N-[1-[2-[[[2-[cyclopropyl(cyclopropylmethyl)amino]-4-formyl-2H-1,3-thiazole-3-carbonyl]amino]carbamoyl]-1,3-thiazol-4-yl]-3-methylbutyl]carbamate?

benzyl N-[1-[2-[[[2-[cyclopropyl(cyclopropylmethyl)amino]-4-formyl-2H-1,3-thiazole-3-carbonyl]amino]carbamoyl]-1,3-thiazol-4-yl]-3-methylbutyl]carbamate has a molecular weight of 612.78 g/mol, XLogP of 4.76, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[2-[[[2-[cyclopropyl(cyclopropylmethyl)amino]-4-formyl-2H-1,3-thiazole-3-carbonyl]amino]carbamoyl]-1,3-thiazol-4-yl]-3-methylbutyl]carbamate is sourced from PubChem (CID 173233081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).