(2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide

C24H38ClN3O6S — CID 137481660

IUPAC(2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC=C(/C=C/C(=O)NC3CCCC3)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H38ClN3O6S/c1-13(25)18(22-20(31)19(30)21(32)24(34-22)35-2)28-23(33)16-9-7-14(11-12-26-16)8-10-17(29)27-15-5-3-4-6-15/h7-8,10,13,15-16,18-22,24,26,30-32H,3-6,9,11-12H2,1-2H3,(H,27,29)(H,28,33)/b10-8+/t13-,16-,18+,19-,20+,21+,22+,24+/m0/s1
InChIKeySSSYGANZMOWKDP-BNGKKTKSSA-N
MW532.10 g/mol
LogP0.56
Rot. Bonds8

About (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide

(2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide (PubChem CID 137481660) has the molecular formula C24H38ClN3O6S and a molecular weight of 532.10 g/mol. Its IUPAC name is (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
PubChem CID137481660
Molecular FormulaC24H38ClN3O6S
Molecular Weight532.10 g/mol
Exact Mass531.22
IUPAC Name(2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC=C(/C=C/C(=O)NC3CCCC3)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H38ClN3O6S/c1-13(25)18(22-20(31)19(30)21(32)24(34-22)35-2)28-23(33)16-9-7-14(11-12-26-16)8-10-17(29)27-15-5-3-4-6-15/h7-8,10,13,15-16,18-22,24,26,30-32H,3-6,9,11-12H2,1-2H3,(H,27,29)(H,28,33)/b10-8+/t13-,16-,18+,19-,20+,21+,22+,24+/m0/s1
InChIKeySSSYGANZMOWKDP-BNGKKTKSSA-N
XLogP0.56
TPSA140.15 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.10
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide (CID 137481660) is (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide is CS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC=C(/C=C/C(=O)NC3CCCC3)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
The InChIKey is SSSYGANZMOWKDP-BNGKKTKSSA-N. The full InChI is InChI=1S/C24H38ClN3O6S/c1-13(25)18(22-20(31)19(30)21(32)24(34-22)35-2)28-23(33)16-9-7-14(11-12-26-16)8-10-17(29)27-15-5-3-4-6-15/h7-8,10,13,15-16,18-22,24,26,30-32H,3-6,9,11-12H2,1-2H3,(H,27,29)(H,28,33)/b10-8+/t13-,16-,18+,19-,20+,21+,22+,24+/m0/s1.
What are the key properties of (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
(2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide has a molecular weight of 532.10 g/mol, XLogP of 0.56, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide is sourced from PubChem (CID 137481660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).