N-[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-2-[4-(2,3-dichlorophenoxy)butanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]pyridine-2-carboxamide

C36H47Cl2N7O7 — CID 70446033

About N-[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-2-[4-(2,3-dichlorophenoxy)butanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]pyridine-2-carboxamide

N-[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-2-[4-(2,3-dichlorophenoxy)butanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]pyridine-2-carboxamide (PubChem CID 70446033) has the molecular formula C36H47Cl2N7O7 and a molecular weight of 760.72 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-2-[4-(2,3-dichlorophenoxy)butanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-2-[4-(2,3-dichlorophenoxy)butanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]pyridine-2-carboxamide
• PubChem CID: 70446033
• Molecular Formula: C36H47Cl2N7O7
• Molecular Weight: 760.72 g/mol
• Exact Mass: 759.29
• IUPAC Name: N-[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-2-[4-(2,3-dichlorophenoxy)butanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]pyridine-2-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCOc1cccc(Cl)c1Cl)C(=O)NC(=O)c1ccccn1
• InChI: InChI=1S/C36H47Cl2N7O7/c1-5-22(4)33(36(51)45-34(49)25-11-6-7-14-40-25)44-31(48)18-28(46)26(16-21(2)3)43-35(50)27(17-23-19-39-20-41-23)42-30(47)13-9-15-52-29-12-8-10-24(37)32(29)38/h6-8,10-12,14,19-22,26-28,33,46H,5,9,13,15-18H2,1-4H3,(H,39,41)(H,42,47)(H,43,50)(H,44,48)(H,45,49,51)/t22-,26-,27-,28-,33-/m0/s1
• InChIKey: YLWAOBBHHXSLGD-HMPXXPSPSA-N
• XLogP: 3.77
• TPSA: 204.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.72
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	6
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,3S)-2-[[(3S,4S)-4-[[(2S)-2-[4-(2,3-dichlorophenoxy)butanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]pyridine-2-carboxamide?

The IUPAC name of N-[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-2-[4-(2,3-dichlorophenoxy)butanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]pyridine-2-carboxamide (CID 70446033) is N-[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-2-[4-(2,3-dichlorophenoxy)butanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-2-[4-(2,3-dichlorophenoxy)butanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]pyridine-2-carboxamide?

The canonical SMILES for N-[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-2-[4-(2,3-dichlorophenoxy)butanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]pyridine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCOc1cccc(Cl)c1Cl)C(=O)NC(=O)c1ccccn1.

What is the InChIKey of N-[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-2-[4-(2,3-dichlorophenoxy)butanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]pyridine-2-carboxamide?

The InChIKey is YLWAOBBHHXSLGD-HMPXXPSPSA-N. The full InChI is InChI=1S/C36H47Cl2N7O7/c1-5-22(4)33(36(51)45-34(49)25-11-6-7-14-40-25)44-31(48)18-28(46)26(16-21(2)3)43-35(50)27(17-23-19-39-20-41-23)42-30(47)13-9-15-52-29-12-8-10-24(37)32(29)38/h6-8,10-12,14,19-22,26-28,33,46H,5,9,13,15-18H2,1-4H3,(H,39,41)(H,42,47)(H,43,50)(H,44,48)(H,45,49,51)/t22-,26-,27-,28-,33-/m0/s1.

What are the key properties of N-[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-2-[4-(2,3-dichlorophenoxy)butanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]pyridine-2-carboxamide?

N-[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-2-[4-(2,3-dichlorophenoxy)butanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]pyridine-2-carboxamide has a molecular weight of 760.72 g/mol, XLogP of 3.77, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-2-[4-(2,3-dichlorophenoxy)butanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]pyridine-2-carboxamide is sourced from PubChem (CID 70446033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).