(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(4-pyridin-3-yloxybutyl)azepane-2-carboxamide

C25H40ClN3O6S — CID 58667983

IUPAC(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(4-pyridin-3-yloxybutyl)azepane-2-carboxamide
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC[C@H](CCCCOc3cccnc3)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H40ClN3O6S/c1-15(26)19(23-21(31)20(30)22(32)25(35-23)36-2)29-24(33)18-9-8-16(10-12-28-18)6-3-4-13-34-17-7-5-11-27-14-17/h5,7,11,14-16,18-23,25,28,30-32H,3-4,6,8-10,12-13H2,1-2H3,(H,29,33)/t15-,16-,18-,19+,20-,21+,22+,23+,25+/m0/s1
InChIKeyJQNOXTMSUBFQGW-JXBYJHQHSA-N
MW546.13 g/mol
LogP1.67
Rot. Bonds11

About (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(4-pyridin-3-yloxybutyl)azepane-2-carboxamide

(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(4-pyridin-3-yloxybutyl)azepane-2-carboxamide (PubChem CID 58667983) has the molecular formula C25H40ClN3O6S and a molecular weight of 546.13 g/mol. Its IUPAC name is (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(4-pyridin-3-yloxybutyl)azepane-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(4-pyridin-3-yloxybutyl)azepane-2-carboxamide
PubChem CID58667983
Molecular FormulaC25H40ClN3O6S
Molecular Weight546.13 g/mol
Exact Mass545.23
IUPAC Name(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(4-pyridin-3-yloxybutyl)azepane-2-carboxamide
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC[C@H](CCCCOc3cccnc3)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H40ClN3O6S/c1-15(26)19(23-21(31)20(30)22(32)25(35-23)36-2)29-24(33)18-9-8-16(10-12-28-18)6-3-4-13-34-17-7-5-11-27-14-17/h5,7,11,14-16,18-23,25,28,30-32H,3-4,6,8-10,12-13H2,1-2H3,(H,29,33)/t15-,16-,18-,19+,20-,21+,22+,23+,25+/m0/s1
InChIKeyJQNOXTMSUBFQGW-JXBYJHQHSA-N
XLogP1.67
TPSA133.17 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.13
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(4-pyridin-3-yloxybutyl)azepane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(4-pyridin-3-yloxybutyl)azepane-2-carboxamide?
The IUPAC name of (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(4-pyridin-3-yloxybutyl)azepane-2-carboxamide (CID 58667983) is (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(4-pyridin-3-yloxybutyl)azepane-2-carboxamide.
What is the SMILES notation for (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(4-pyridin-3-yloxybutyl)azepane-2-carboxamide?
The canonical SMILES for (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(4-pyridin-3-yloxybutyl)azepane-2-carboxamide is CS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC[C@H](CCCCOc3cccnc3)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(4-pyridin-3-yloxybutyl)azepane-2-carboxamide?
The InChIKey is JQNOXTMSUBFQGW-JXBYJHQHSA-N. The full InChI is InChI=1S/C25H40ClN3O6S/c1-15(26)19(23-21(31)20(30)22(32)25(35-23)36-2)29-24(33)18-9-8-16(10-12-28-18)6-3-4-13-34-17-7-5-11-27-14-17/h5,7,11,14-16,18-23,25,28,30-32H,3-4,6,8-10,12-13H2,1-2H3,(H,29,33)/t15-,16-,18-,19+,20-,21+,22+,23+,25+/m0/s1.
What are the key properties of (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(4-pyridin-3-yloxybutyl)azepane-2-carboxamide?
(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(4-pyridin-3-yloxybutyl)azepane-2-carboxamide has a molecular weight of 546.13 g/mol, XLogP of 1.67, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(4-pyridin-3-yloxybutyl)azepane-2-carboxamide is sourced from PubChem (CID 58667983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).