benzyl N-[6-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate

C29H37N5O5S — CID 59580468

About benzyl N-[6-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate

benzyl N-[6-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate (PubChem CID 59580468) has the molecular formula C29H37N5O5S and a molecular weight of 567.71 g/mol. Its IUPAC name is benzyl N-[6-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
• PubChem CID: 59580468
• Molecular Formula: C29H37N5O5S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.25
• IUPAC Name: benzyl N-[6-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
• SMILES: Cc1nc(-c2cccnc2)sc1N(C)C(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H37N5O5S/c1-20-26(40-24(32-20)22-14-11-16-30-18-22)34(5)25(35)23(33-28(37)39-29(2,3)4)15-9-10-17-31-27(36)38-19-21-12-7-6-8-13-21/h6-8,11-14,16,18,23H,9-10,15,17,19H2,1-5H3,(H,31,36)(H,33,37)
• InChIKey: JMPHRZLSAZGWJL-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?

The IUPAC name of benzyl N-[6-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate (CID 59580468) is benzyl N-[6-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for benzyl N-[6-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?

The canonical SMILES for benzyl N-[6-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate is Cc1nc(-c2cccnc2)sc1N(C)C(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of benzyl N-[6-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?

The InChIKey is JMPHRZLSAZGWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5S/c1-20-26(40-24(32-20)22-14-11-16-30-18-22)34(5)25(35)23(33-28(37)39-29(2,3)4)15-9-10-17-31-27(36)38-19-21-12-7-6-8-13-21/h6-8,11-14,16,18,23H,9-10,15,17,19H2,1-5H3,(H,31,36)(H,33,37).

What are the key properties of benzyl N-[6-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate?

benzyl N-[6-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate has a molecular weight of 567.71 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 59580468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).