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

C20H38FN3O6 — CID 142528834

IUPAC(2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide
SMILESC[C@@H](O)[C@@H](NC(=O)[C@@H]1CC[C@H](CCCCF)CCN1)[C@H]1OC(CN)[C@H](O)C(O)C1O
InChIInChI=1S/C20H38FN3O6/c1-11(25)15(19-18(28)17(27)16(26)14(10-22)30-19)24-20(29)13-6-5-12(7-9-23-13)4-2-3-8-21/h11-19,23,25-28H,2-10,22H2,1H3,(H,24,29)/t11-,12+,13+,14?,15-,16+,17?,18?,19-/m1/s1
InChIKeyBHEKZCITSOSPLN-COSDDDLNSA-N
MW435.54 g/mol
LogP-1.44
Rot. Bonds9

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

(2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide (PubChem CID 142528834) has the molecular formula C20H38FN3O6 and a molecular weight of 435.54 g/mol. Its IUPAC name is (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide
PubChem CID142528834
Molecular FormulaC20H38FN3O6
Molecular Weight435.54 g/mol
Exact Mass435.27
IUPAC Name(2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide
SMILESC[C@@H](O)[C@@H](NC(=O)[C@@H]1CC[C@H](CCCCF)CCN1)[C@H]1OC(CN)[C@H](O)C(O)C1O
InChIInChI=1S/C20H38FN3O6/c1-11(25)15(19-18(28)17(27)16(26)14(10-22)30-19)24-20(29)13-6-5-12(7-9-23-13)4-2-3-8-21/h11-19,23,25-28H,2-10,22H2,1H3,(H,24,29)/t11-,12+,13+,14?,15-,16+,17?,18?,19-/m1/s1
InChIKeyBHEKZCITSOSPLN-COSDDDLNSA-N
XLogP-1.44
TPSA157.30 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 5-1.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide?
The IUPAC name of (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide (CID 142528834) is (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide.
What is the SMILES notation for (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide?
The canonical SMILES for (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide is C[C@@H](O)[C@@H](NC(=O)[C@@H]1CC[C@H](CCCCF)CCN1)[C@H]1OC(CN)[C@H](O)C(O)C1O.
What is the InChIKey of (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide?
The InChIKey is BHEKZCITSOSPLN-COSDDDLNSA-N. The full InChI is InChI=1S/C20H38FN3O6/c1-11(25)15(19-18(28)17(27)16(26)14(10-22)30-19)24-20(29)13-6-5-12(7-9-23-13)4-2-3-8-21/h11-19,23,25-28H,2-10,22H2,1H3,(H,24,29)/t11-,12+,13+,14?,15-,16+,17?,18?,19-/m1/s1.
What are the key properties of (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide?
(2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide has a molecular weight of 435.54 g/mol, XLogP of -1.44, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[(1R,2R)-1-[(2R,5R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-5-(4-fluorobutyl)azepane-2-carboxamide is sourced from PubChem (CID 142528834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).