N-[2-chloro-1-[(3S)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-cyclopentylpropyl)azepane-2-carboxamide

C24H43ClN2O4S — CID 137488281

IUPACN-[2-chloro-1-[(3S)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-cyclopentylpropyl)azepane-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CCC(CCCC3CCCC3)CCN2)C(C)Cl)[C@@H](O)CC1O
InChIInChI=1S/C24H43ClN2O4S/c1-15(25)21(22-19(28)14-20(29)24(31-22)32-2)27-23(30)18-11-10-17(12-13-26-18)9-5-8-16-6-3-4-7-16/h15-22,24,26,28-29H,3-14H2,1-2H3,(H,27,30)/t15?,17?,18?,19-,20?,21?,22?,24?/m0/s1
InChIKeyKRRVLUIPZRCITQ-JNAUZTFLSA-N
MW491.14 g/mol
LogP3.42
Rot. Bonds9

About N-[2-chloro-1-[(3S)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-cyclopentylpropyl)azepane-2-carboxamide

N-[2-chloro-1-[(3S)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-cyclopentylpropyl)azepane-2-carboxamide (PubChem CID 137488281) has the molecular formula C24H43ClN2O4S and a molecular weight of 491.14 g/mol. Its IUPAC name is N-[2-chloro-1-[(3S)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-cyclopentylpropyl)azepane-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-1-[(3S)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-cyclopentylpropyl)azepane-2-carboxamide
PubChem CID137488281
Molecular FormulaC24H43ClN2O4S
Molecular Weight491.14 g/mol
Exact Mass490.26
IUPAC NameN-[2-chloro-1-[(3S)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-cyclopentylpropyl)azepane-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CCC(CCCC3CCCC3)CCN2)C(C)Cl)[C@@H](O)CC1O
InChIInChI=1S/C24H43ClN2O4S/c1-15(25)21(22-19(28)14-20(29)24(31-22)32-2)27-23(30)18-11-10-17(12-13-26-18)9-5-8-16-6-3-4-7-16/h15-22,24,26,28-29H,3-14H2,1-2H3,(H,27,30)/t15?,17?,18?,19-,20?,21?,22?,24?/m0/s1
InChIKeyKRRVLUIPZRCITQ-JNAUZTFLSA-N
XLogP3.42
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.14
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide
CID 58932148
(2S,5R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-ethoxypropyl)azepane-2-carboxamide
CID 58667939
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclopropylethyl)piperidine-2-carboxamide
CID 58840623
(2S,5S)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-[(2-cyclobutyl-2,2-difluoroethyl)amino]propyl]azepane-2-carboxamide
CID 137482804
(2S,5S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide
CID 11519039
(2S,5S)-N-[(2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[4-(3,5-difluorophenyl)butyl]azepane-2-carboxamide
CID 142528766
(5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide
CID 58667944
[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S)-5-(cyclopropylmethyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] acetate
CID 89279039
(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
[6-[2-chloro-1-[[5-(4,4-difluorobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate
CID 11592891
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-methylazepane-2-carboxamide
CID 72747991
(2S,3S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(3-cyclopropylpropyl)azetidine-2-carboxamide
CID 58840646

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-1-[(3S)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-cyclopentylpropyl)azepane-2-carboxamide?
The IUPAC name of N-[2-chloro-1-[(3S)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-cyclopentylpropyl)azepane-2-carboxamide (CID 137488281) is N-[2-chloro-1-[(3S)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-cyclopentylpropyl)azepane-2-carboxamide.
What is the SMILES notation for N-[2-chloro-1-[(3S)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-cyclopentylpropyl)azepane-2-carboxamide?
The canonical SMILES for N-[2-chloro-1-[(3S)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-cyclopentylpropyl)azepane-2-carboxamide is CSC1OC(C(NC(=O)C2CCC(CCCC3CCCC3)CCN2)C(C)Cl)[C@@H](O)CC1O.
What is the InChIKey of N-[2-chloro-1-[(3S)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-cyclopentylpropyl)azepane-2-carboxamide?
The InChIKey is KRRVLUIPZRCITQ-JNAUZTFLSA-N. The full InChI is InChI=1S/C24H43ClN2O4S/c1-15(25)21(22-19(28)14-20(29)24(31-22)32-2)27-23(30)18-11-10-17(12-13-26-18)9-5-8-16-6-3-4-7-16/h15-22,24,26,28-29H,3-14H2,1-2H3,(H,27,30)/t15?,17?,18?,19-,20?,21?,22?,24?/m0/s1.
What are the key properties of N-[2-chloro-1-[(3S)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-cyclopentylpropyl)azepane-2-carboxamide?
N-[2-chloro-1-[(3S)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-cyclopentylpropyl)azepane-2-carboxamide has a molecular weight of 491.14 g/mol, XLogP of 3.42, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-1-[(3S)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-(3-cyclopentylpropyl)azepane-2-carboxamide is sourced from PubChem (CID 137488281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).