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

C39H52N8O6 — CID 70440718

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

N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-2-carboxamide (PubChem CID 70440718) has the molecular formula C39H52N8O6 and a molecular weight of 728.90 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-2-carboxamide
• PubChem CID: 70440718
• Molecular Formula: C39H52N8O6
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.40
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1ccccn1)[C@@H](O)CC(=O)N[C@H](CO)CCCCN
• InChI: InChI=1S/C39H52N8O6/c1-25(2)18-32(35(49)21-36(50)44-28(23-48)13-5-7-16-40)45-39(53)34(20-29-22-41-24-43-29)47-38(52)33(46-37(51)31-15-6-8-17-42-31)19-27-12-9-11-26-10-3-4-14-30(26)27/h3-4,6,8-12,14-15,17,22,24-25,28,32-35,48-49H,5,7,13,16,18-21,23,40H2,1-2H3,(H,41,43)(H,44,50)(H,45,53)(H,46,51)(H,47,52)/t28-,32-,33-,34-,35-/m0/s1
• InChIKey: PSNHMEVIBRXPPO-HCJIVJCNSA-N
• XLogP: 1.91
• TPSA: 224.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	8
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)-6-amino-1-hydroxyhexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-2-carboxamide (CID 70440718) is N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-2-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1ccccn1)[C@@H](O)CC(=O)N[C@H](CO)CCCCN.

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

The InChIKey is PSNHMEVIBRXPPO-HCJIVJCNSA-N. The full InChI is InChI=1S/C39H52N8O6/c1-25(2)18-32(35(49)21-36(50)44-28(23-48)13-5-7-16-40)45-39(53)34(20-29-22-41-24-43-29)47-38(52)33(46-37(51)31-15-6-8-17-42-31)19-27-12-9-11-26-10-3-4-14-30(26)27/h3-4,6,8-12,14-15,17,22,24-25,28,32-35,48-49H,5,7,13,16,18-21,23,40H2,1-2H3,(H,41,43)(H,44,50)(H,45,53)(H,46,51)(H,47,52)/t28-,32-,33-,34-,35-/m0/s1.

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

N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 728.90 g/mol, XLogP of 1.91, 21 rotatable bonds, 8 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)-6-amino-1-hydroxyhexan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 70440718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).