(Z)-N-[(2S)-1-(dimethylamino)-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-5-iminopent-3-enamide

C17H31N3O4S — CID 142191618

IUPAC(Z)-N-[(2S)-1-(dimethylamino)-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-5-iminopent-3-enamide
SMILES[H]/N=C/C=C\CC(=O)N[C@H](CS(=O)(=O)C(CCC)CCC)C(=O)N(C)C
InChIInChI=1S/C17H31N3O4S/c1-5-9-14(10-6-2)25(23,24)13-15(17(22)20(3)4)19-16(21)11-7-8-12-18/h7-8,12,14-15,18H,5-6,9-11,13H2,1-4H3,(H,19,21)/b8-7-,18-12+/t15-/m1/s1
InChIKeyJFFIZPSNUJLGKR-QOIDSDCPSA-N
MW373.52 g/mol
LogP1.54
Rot. Bonds12

About (Z)-N-[(2S)-1-(dimethylamino)-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-5-iminopent-3-enamide

(Z)-N-[(2S)-1-(dimethylamino)-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-5-iminopent-3-enamide (PubChem CID 142191618) has the molecular formula C17H31N3O4S and a molecular weight of 373.52 g/mol. Its IUPAC name is (Z)-N-[(2S)-1-(dimethylamino)-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-5-iminopent-3-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S)-1-(dimethylamino)-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-5-iminopent-3-enamide
PubChem CID142191618
Molecular FormulaC17H31N3O4S
Molecular Weight373.52 g/mol
Exact Mass373.20
IUPAC Name(Z)-N-[(2S)-1-(dimethylamino)-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-5-iminopent-3-enamide
SMILES[H]/N=C/C=C\CC(=O)N[C@H](CS(=O)(=O)C(CCC)CCC)C(=O)N(C)C
InChIInChI=1S/C17H31N3O4S/c1-5-9-14(10-6-2)25(23,24)13-15(17(22)20(3)4)19-16(21)11-7-8-12-18/h7-8,12,14-15,18H,5-6,9-11,13H2,1-4H3,(H,19,21)/b8-7-,18-12+/t15-/m1/s1
InChIKeyJFFIZPSNUJLGKR-QOIDSDCPSA-N
XLogP1.54
TPSA107.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid
CID 87782762
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide
CID 69318118
(Z)-4-methylhept-2-en-1-imine
CID 123491020
3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid
CID 44592751
(Z)-2-hydroxy-N,N-dimethyloctadec-9-enamide
CID 174992167
benzyl N-[(2S)-1-[[(2S)-3-amino-2-hydroxypropyl]-(3-methylbutyl)amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 142872215
2-fluoro-N,N-dimethylpentanamide
CID 135391133
(2S)-2-[[2-(dimethylamino)acetyl]amino]pentanoic acid
CID 107564391
(2S)-4-chloro-N,N-dimethyl-2-(methylamino)butanamide
CID 170293108
(2R)-2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 107566462
2-acetamido-3-pentan-3-ylsulfonylpropanoic acid
CID 107768298
3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 69322853

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S)-1-(dimethylamino)-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-5-iminopent-3-enamide?
The IUPAC name of (Z)-N-[(2S)-1-(dimethylamino)-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-5-iminopent-3-enamide (CID 142191618) is (Z)-N-[(2S)-1-(dimethylamino)-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-5-iminopent-3-enamide.
What is the SMILES notation for (Z)-N-[(2S)-1-(dimethylamino)-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-5-iminopent-3-enamide?
The canonical SMILES for (Z)-N-[(2S)-1-(dimethylamino)-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-5-iminopent-3-enamide is [H]/N=C/C=C\CC(=O)N[C@H](CS(=O)(=O)C(CCC)CCC)C(=O)N(C)C.
What is the InChIKey of (Z)-N-[(2S)-1-(dimethylamino)-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-5-iminopent-3-enamide?
The InChIKey is JFFIZPSNUJLGKR-QOIDSDCPSA-N. The full InChI is InChI=1S/C17H31N3O4S/c1-5-9-14(10-6-2)25(23,24)13-15(17(22)20(3)4)19-16(21)11-7-8-12-18/h7-8,12,14-15,18H,5-6,9-11,13H2,1-4H3,(H,19,21)/b8-7-,18-12+/t15-/m1/s1.
What are the key properties of (Z)-N-[(2S)-1-(dimethylamino)-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-5-iminopent-3-enamide?
(Z)-N-[(2S)-1-(dimethylamino)-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-5-iminopent-3-enamide has a molecular weight of 373.52 g/mol, XLogP of 1.54, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S)-1-(dimethylamino)-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-5-iminopent-3-enamide is sourced from PubChem (CID 142191618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).