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

C23H40ClN5O5S — CID 58667989

IUPAC(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-ethyltriazol-1-yl)propyl]azepane-2-carboxamide
SMILESCCc1cn(CCC[C@@H]2CCN[C@H](C(=O)N[C@@H]([C@H]3O[C@H](SC)[C@H](O)[C@@H](O)[C@H]3O)[C@H](C)Cl)CC2)nn1
InChIInChI=1S/C23H40ClN5O5S/c1-4-15-12-29(28-27-15)11-5-6-14-7-8-16(25-10-9-14)22(33)26-17(13(2)24)21-19(31)18(30)20(32)23(34-21)35-3/h12-14,16-21,23,25,30-32H,4-11H2,1-3H3,(H,26,33)/t13-,14-,16-,17+,18-,19+,20+,21+,23+/m0/s1
InChIKeyMCEPAAOWPIVKPZ-PXTCNGAESA-N
MW534.12 g/mol
LogP0.66
Rot. Bonds10

About (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-ethyltriazol-1-yl)propyl]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-[3-(4-ethyltriazol-1-yl)propyl]azepane-2-carboxamide (PubChem CID 58667989) has the molecular formula C23H40ClN5O5S and a molecular weight of 534.12 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-[3-(4-ethyltriazol-1-yl)propyl]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-[3-(4-ethyltriazol-1-yl)propyl]azepane-2-carboxamide
PubChem CID58667989
Molecular FormulaC23H40ClN5O5S
Molecular Weight534.12 g/mol
Exact Mass533.24
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-[3-(4-ethyltriazol-1-yl)propyl]azepane-2-carboxamide
SMILESCCc1cn(CCC[C@@H]2CCN[C@H](C(=O)N[C@@H]([C@H]3O[C@H](SC)[C@H](O)[C@@H](O)[C@H]3O)[C@H](C)Cl)CC2)nn1
InChIInChI=1S/C23H40ClN5O5S/c1-4-15-12-29(28-27-15)11-5-6-14-7-8-16(25-10-9-14)22(33)26-17(13(2)24)21-19(31)18(30)20(32)23(34-21)35-3/h12-14,16-21,23,25,30-32H,4-11H2,1-3H3,(H,26,33)/t13-,14-,16-,17+,18-,19+,20+,21+,23+/m0/s1
InChIKeyMCEPAAOWPIVKPZ-PXTCNGAESA-N
XLogP0.66
TPSA141.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.12
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-[3-(4-ethyltriazol-1-yl)propyl]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-[3-(4-ethyltriazol-1-yl)propyl]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-[3-(4-ethyltriazol-1-yl)propyl]azepane-2-carboxamide (CID 58667989) is (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-ethyltriazol-1-yl)propyl]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-[3-(4-ethyltriazol-1-yl)propyl]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-[3-(4-ethyltriazol-1-yl)propyl]azepane-2-carboxamide is CCc1cn(CCC[C@@H]2CCN[C@H](C(=O)N[C@@H]([C@H]3O[C@H](SC)[C@H](O)[C@@H](O)[C@H]3O)[C@H](C)Cl)CC2)nn1.
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-[3-(4-ethyltriazol-1-yl)propyl]azepane-2-carboxamide?
The InChIKey is MCEPAAOWPIVKPZ-PXTCNGAESA-N. The full InChI is InChI=1S/C23H40ClN5O5S/c1-4-15-12-29(28-27-15)11-5-6-14-7-8-16(25-10-9-14)22(33)26-17(13(2)24)21-19(31)18(30)20(32)23(34-21)35-3/h12-14,16-21,23,25,30-32H,4-11H2,1-3H3,(H,26,33)/t13-,14-,16-,17+,18-,19+,20+,21+,23+/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-[3-(4-ethyltriazol-1-yl)propyl]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-[3-(4-ethyltriazol-1-yl)propyl]azepane-2-carboxamide has a molecular weight of 534.12 g/mol, XLogP of 0.66, 10 rotatable bonds, 5 hydrogen bond donors, and 10 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-[3-(4-ethyltriazol-1-yl)propyl]azepane-2-carboxamide is sourced from PubChem (CID 58667989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).