(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-6-(formamidomethyl)-3,4,5-trihydroxyoxan-2-yl]propyl]-5-(4-fluorobutyl)azepane-2-carboxamide

C21H37ClFN3O6 — CID 142528682

About (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-6-(formamidomethyl)-3,4,5-trihydroxyoxan-2-yl]propyl]-5-(4-fluorobutyl)azepane-2-carboxamide

(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-6-(formamidomethyl)-3,4,5-trihydroxyoxan-2-yl]propyl]-5-(4-fluorobutyl)azepane-2-carboxamide (PubChem CID 142528682) has the molecular formula C21H37ClFN3O6 and a molecular weight of 481.99 g/mol. Its IUPAC name is (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-6-(formamidomethyl)-3,4,5-trihydroxyoxan-2-yl]propyl]-5-(4-fluorobutyl)azepane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-6-(formamidomethyl)-3,4,5-trihydroxyoxan-2-yl]propyl]-5-(4-fluorobutyl)azepane-2-carboxamide
• PubChem CID: 142528682
• Molecular Formula: C21H37ClFN3O6
• Molecular Weight: 481.99 g/mol
• Exact Mass: 481.24
• IUPAC Name: (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-6-(formamidomethyl)-3,4,5-trihydroxyoxan-2-yl]propyl]-5-(4-fluorobutyl)azepane-2-carboxamide
• SMILES: C[C@H](Cl)[C@@H](NC(=O)[C@@H]1CC[C@H](CCCCF)CCN1)[C@H]1OC(CNC=O)[C@H](O)C(O)C1O
• InChI: InChI=1S/C21H37ClFN3O6/c1-12(22)16(20-19(30)18(29)17(28)15(32-20)10-24-11-27)26-21(31)14-6-5-13(7-9-25-14)4-2-3-8-23/h11-20,25,28-30H,2-10H2,1H3,(H,24,27)(H,26,31)/t12-,13-,14-,15?,16+,17-,18?,19?,20+/m0/s1
• InChIKey: XONMDCBYKRPVCZ-LPRIFORWSA-N
• XLogP: -0.41
• TPSA: 140.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.99
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-6-(formamidomethyl)-3,4,5-trihydroxyoxan-2-yl]propyl]-5-(4-fluorobutyl)azepane-2-carboxamide?

The IUPAC name of (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-6-(formamidomethyl)-3,4,5-trihydroxyoxan-2-yl]propyl]-5-(4-fluorobutyl)azepane-2-carboxamide (CID 142528682) is (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-6-(formamidomethyl)-3,4,5-trihydroxyoxan-2-yl]propyl]-5-(4-fluorobutyl)azepane-2-carboxamide.

What is the SMILES notation for (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-6-(formamidomethyl)-3,4,5-trihydroxyoxan-2-yl]propyl]-5-(4-fluorobutyl)azepane-2-carboxamide?

The canonical SMILES for (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-6-(formamidomethyl)-3,4,5-trihydroxyoxan-2-yl]propyl]-5-(4-fluorobutyl)azepane-2-carboxamide is C[C@H](Cl)[C@@H](NC(=O)[C@@H]1CC[C@H](CCCCF)CCN1)[C@H]1OC(CNC=O)[C@H](O)C(O)C1O.

What is the InChIKey of (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-6-(formamidomethyl)-3,4,5-trihydroxyoxan-2-yl]propyl]-5-(4-fluorobutyl)azepane-2-carboxamide?

The InChIKey is XONMDCBYKRPVCZ-LPRIFORWSA-N. The full InChI is InChI=1S/C21H37ClFN3O6/c1-12(22)16(20-19(30)18(29)17(28)15(32-20)10-24-11-27)26-21(31)14-6-5-13(7-9-25-14)4-2-3-8-23/h11-20,25,28-30H,2-10H2,1H3,(H,24,27)(H,26,31)/t12-,13-,14-,15?,16+,17-,18?,19?,20+/m0/s1.

What are the key properties of (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-6-(formamidomethyl)-3,4,5-trihydroxyoxan-2-yl]propyl]-5-(4-fluorobutyl)azepane-2-carboxamide?

(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-6-(formamidomethyl)-3,4,5-trihydroxyoxan-2-yl]propyl]-5-(4-fluorobutyl)azepane-2-carboxamide has a molecular weight of 481.99 g/mol, XLogP of -0.41, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-6-(formamidomethyl)-3,4,5-trihydroxyoxan-2-yl]propyl]-5-(4-fluorobutyl)azepane-2-carboxamide is sourced from PubChem (CID 142528682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).