N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide

C40H53N9O6 — CID 70440486

About N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 70440486) has the molecular formula C40H53N9O6 and a molecular weight of 755.92 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 70440486
• Molecular Formula: C40H53N9O6
• Molecular Weight: 755.92 g/mol
• Exact Mass: 755.41
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cccnc1)[C@@H](O)CC(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C40H53N9O6/c1-25(2)18-32(35(50)21-36(51)46-31(37(42)52)15-6-7-16-41)47-39(54)34(20-29-23-44-24-45-29)49(3)40(55)33(48-38(53)28-13-9-17-43-22-28)19-27-12-8-11-26-10-4-5-14-30(26)27/h4-5,8-14,17,22-25,31-35,50H,6-7,15-16,18-21,41H2,1-3H3,(H2,42,52)(H,44,45)(H,46,51)(H,47,54)(H,48,53)/t31-,32-,33-,34-,35-/m0/s1
• InChIKey: JXTUEDUMFLWJHK-ZZTWKDBPSA-N
• XLogP: 1.75
• TPSA: 238.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.92
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 70440486) is N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide is CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cccnc1)[C@@H](O)CC(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is JXTUEDUMFLWJHK-ZZTWKDBPSA-N. The full InChI is InChI=1S/C40H53N9O6/c1-25(2)18-32(35(50)21-36(51)46-31(37(42)52)15-6-7-16-41)47-39(54)34(20-29-23-44-24-45-29)49(3)40(55)33(48-38(53)28-13-9-17-43-22-28)19-27-12-8-11-26-10-4-5-14-30(26)27/h4-5,8-14,17,22-25,31-35,50H,6-7,15-16,18-21,41H2,1-3H3,(H2,42,52)(H,44,45)(H,46,51)(H,47,54)(H,48,53)/t31-,32-,33-,34-,35-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide?

N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 755.92 g/mol, XLogP of 1.75, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 70440486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).