N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanoyl]pyridine-2-carboxamide

C38H53N7O8 — CID 70055939

About N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanoyl]pyridine-2-carboxamide

N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanoyl]pyridine-2-carboxamide (PubChem CID 70055939) has the molecular formula C38H53N7O8 and a molecular weight of 735.88 g/mol. Its IUPAC name is N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanoyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanoyl]pyridine-2-carboxamide
• PubChem CID: 70055939
• Molecular Formula: C38H53N7O8
• Molecular Weight: 735.88 g/mol
• Exact Mass: 735.40
• IUPAC Name: N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanoyl]pyridine-2-carboxamide
• SMILES: CC[C@H](C)[C@H](N)C(=O)N(C(=O)c1ccccn1)C(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C38H53N7O8/c1-7-24(6)32(39)38(52)45(36(50)27-15-11-12-16-41-27)37(51)31(23(4)5)34(48)33(47)28(17-22(2)3)44-35(49)29(18-25-19-40-21-42-25)43-30(46)20-53-26-13-9-8-10-14-26/h8-16,19,21-24,28-29,31-34,47-48H,7,17-18,20,39H2,1-6H3,(H,40,42)(H,43,46)(H,44,49)/t24-,28-,29-,31+,32-,33+,34+/m0/s1
• InChIKey: YLMINZDMZNYVQY-VOLSLJBKSA-N
• XLogP: 2.00
• TPSA: 229.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.88
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanoyl]pyridine-2-carboxamide?

The IUPAC name of N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanoyl]pyridine-2-carboxamide (CID 70055939) is N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanoyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanoyl]pyridine-2-carboxamide?

The canonical SMILES for N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanoyl]pyridine-2-carboxamide is CC[C@H](C)[C@H](N)C(=O)N(C(=O)c1ccccn1)C(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1ccccc1.

What is the InChIKey of N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanoyl]pyridine-2-carboxamide?

The InChIKey is YLMINZDMZNYVQY-VOLSLJBKSA-N. The full InChI is InChI=1S/C38H53N7O8/c1-7-24(6)32(39)38(52)45(36(50)27-15-11-12-16-41-27)37(51)31(23(4)5)34(48)33(47)28(17-22(2)3)44-35(49)29(18-25-19-40-21-42-25)43-30(46)20-53-26-13-9-8-10-14-26/h8-16,19,21-24,28-29,31-34,47-48H,7,17-18,20,39H2,1-6H3,(H,40,42)(H,43,46)(H,44,49)/t24-,28-,29-,31+,32-,33+,34+/m0/s1.

What are the key properties of N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanoyl]pyridine-2-carboxamide?

N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanoyl]pyridine-2-carboxamide has a molecular weight of 735.88 g/mol, XLogP of 2.00, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanoyl]pyridine-2-carboxamide is sourced from PubChem (CID 70055939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).