N-[1-[[1-[[1-cyclohexyl-5-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide

C43H56N8O6S — CID 70441268

About N-[1-[[1-[[1-cyclohexyl-5-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[1-[[1-[[1-cyclohexyl-5-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 70441268) has the molecular formula C43H56N8O6S and a molecular weight of 813.04 g/mol. Its IUPAC name is N-[1-[[1-[[1-cyclohexyl-5-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[1-cyclohexyl-5-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 70441268
• Molecular Formula: C43H56N8O6S
• Molecular Weight: 813.04 g/mol
• Exact Mass: 812.40
• IUPAC Name: N-[1-[[1-[[1-cyclohexyl-5-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: CN(C(=O)C(Cc1cccc2ccccc12)NC(=O)c1cccnc1)C(Cc1cscn1)C(=O)NC(CC1CCCCC1)C(O)CC(=O)NC(CCCCN)C(N)=O
• InChI: InChI=1S/C43H56N8O6S/c1-51(43(57)36(50-41(55)31-16-10-20-46-25-31)22-30-15-9-14-29-13-5-6-17-33(29)30)37(23-32-26-58-27-47-32)42(56)49-35(21-28-11-3-2-4-12-28)38(52)24-39(53)48-34(40(45)54)18-7-8-19-44/h5-6,9-10,13-17,20,25-28,34-38,52H,2-4,7-8,11-12,18-19,21-24,44H2,1H3,(H2,45,54)(H,48,53)(H,49,56)(H,50,55)
• InChIKey: AETLGFNFFBOTJN-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 222.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.04
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[1-cyclohexyl-5-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[1-[[1-[[1-cyclohexyl-5-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 70441268) is N-[1-[[1-[[1-cyclohexyl-5-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[1-[[1-[[1-cyclohexyl-5-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[1-[[1-[[1-cyclohexyl-5-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide is CN(C(=O)C(Cc1cccc2ccccc12)NC(=O)c1cccnc1)C(Cc1cscn1)C(=O)NC(CC1CCCCC1)C(O)CC(=O)NC(CCCCN)C(N)=O.

What is the InChIKey of N-[1-[[1-[[1-cyclohexyl-5-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is AETLGFNFFBOTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N8O6S/c1-51(43(57)36(50-41(55)31-16-10-20-46-25-31)22-30-15-9-14-29-13-5-6-17-33(29)30)37(23-32-26-58-27-47-32)42(56)49-35(21-28-11-3-2-4-12-28)38(52)24-39(53)48-34(40(45)54)18-7-8-19-44/h5-6,9-10,13-17,20,25-28,34-38,52H,2-4,7-8,11-12,18-19,21-24,44H2,1H3,(H2,45,54)(H,48,53)(H,49,56)(H,50,55).

What are the key properties of N-[1-[[1-[[1-cyclohexyl-5-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide?

N-[1-[[1-[[1-cyclohexyl-5-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 813.04 g/mol, XLogP of 3.41, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[1-cyclohexyl-5-[(1,6-diamino-1-oxohexan-2-yl)amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 70441268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).