(Z,2R)-2-ethyl-2-[[(2S)-1-[2-[[1-[ethylsulfinyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid

C28H50N4O7S — CID 143358134

IUPAC(Z,2R)-2-ethyl-2-[[(2S)-1-[2-[[1-[ethylsulfinyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid
SMILESCCCCC/C=C\[C@@](CC)(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(CN(C)S(=O)CC)C(C)(C)C)C(=O)O
InChIInChI=1S/C28H50N4O7S/c1-8-11-12-13-14-17-28(9-2,25(35)36)30-24(34)21-16-15-18-32(21)23(33)19-29-26(37)39-22(27(4,5)6)20-31(7)40(38)10-3/h14,17,21-22H,8-13,15-16,18-20H2,1-7H3,(H,29,37)(H,30,34)(H,35,36)/b17-14-/t21-,22?,28+,40?/m0/s1
InChIKeyNWJHZSXSDPKTEZ-ORJITFABSA-N
MW586.80 g/mol
LogP3.22
Rot. Bonds16

About (Z,2R)-2-ethyl-2-[[(2S)-1-[2-[[1-[ethylsulfinyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid

(Z,2R)-2-ethyl-2-[[(2S)-1-[2-[[1-[ethylsulfinyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid (PubChem CID 143358134) has the molecular formula C28H50N4O7S and a molecular weight of 586.80 g/mol. Its IUPAC name is (Z,2R)-2-ethyl-2-[[(2S)-1-[2-[[1-[ethylsulfinyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid.

Molecular Properties

Compound Name(Z,2R)-2-ethyl-2-[[(2S)-1-[2-[[1-[ethylsulfinyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid
PubChem CID143358134
Molecular FormulaC28H50N4O7S
Molecular Weight586.80 g/mol
Exact Mass586.34
IUPAC Name(Z,2R)-2-ethyl-2-[[(2S)-1-[2-[[1-[ethylsulfinyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid
SMILESCCCCC/C=C\[C@@](CC)(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(CN(C)S(=O)CC)C(C)(C)C)C(=O)O
InChIInChI=1S/C28H50N4O7S/c1-8-11-12-13-14-17-28(9-2,25(35)36)30-24(34)21-16-15-18-32(21)23(33)19-29-26(37)39-22(27(4,5)6)20-31(7)40(38)10-3/h14,17,21-22H,8-13,15-16,18-20H2,1-7H3,(H,29,37)(H,30,34)(H,35,36)/b17-14-/t21-,22?,28+,40?/m0/s1
InChIKeyNWJHZSXSDPKTEZ-ORJITFABSA-N
XLogP3.22
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.80
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z,2R)-2-ethyl-2-[[(2S)-1-[2-[[1-[ethylsulfinyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid with MolForge

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Related Compounds

(2R)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethylbut-3-enoic acid
CID 143356611
(1R)-1-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-octylcyclopropane-1-carboxylic acid
CID 70322046
(1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 70320945
(2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid
CID 143360981
methyl (Z)-2-[[1-[2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylidenedec-4-enoate
CID 143018650
propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143350762
(1R)-1-[[(2S)-1-[2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 70320824
(Z)-2-[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(2-oxopyrrolidin-1-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid
CID 143355881
(Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid
CID 143056157
(2S)-1-octadec-9-enoylpyrrolidine-2-carboxylic acid
CID 54443907
(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 52922068
2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 143688961

Frequently Asked Questions

What is the IUPAC name of (Z,2R)-2-ethyl-2-[[(2S)-1-[2-[[1-[ethylsulfinyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid?
The IUPAC name of (Z,2R)-2-ethyl-2-[[(2S)-1-[2-[[1-[ethylsulfinyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid (CID 143358134) is (Z,2R)-2-ethyl-2-[[(2S)-1-[2-[[1-[ethylsulfinyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid.
What is the SMILES notation for (Z,2R)-2-ethyl-2-[[(2S)-1-[2-[[1-[ethylsulfinyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid?
The canonical SMILES for (Z,2R)-2-ethyl-2-[[(2S)-1-[2-[[1-[ethylsulfinyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid is CCCCC/C=C\[C@@](CC)(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(CN(C)S(=O)CC)C(C)(C)C)C(=O)O.
What is the InChIKey of (Z,2R)-2-ethyl-2-[[(2S)-1-[2-[[1-[ethylsulfinyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid?
The InChIKey is NWJHZSXSDPKTEZ-ORJITFABSA-N. The full InChI is InChI=1S/C28H50N4O7S/c1-8-11-12-13-14-17-28(9-2,25(35)36)30-24(34)21-16-15-18-32(21)23(33)19-29-26(37)39-22(27(4,5)6)20-31(7)40(38)10-3/h14,17,21-22H,8-13,15-16,18-20H2,1-7H3,(H,29,37)(H,30,34)(H,35,36)/b17-14-/t21-,22?,28+,40?/m0/s1.
What are the key properties of (Z,2R)-2-ethyl-2-[[(2S)-1-[2-[[1-[ethylsulfinyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid?
(Z,2R)-2-ethyl-2-[[(2S)-1-[2-[[1-[ethylsulfinyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid has a molecular weight of 586.80 g/mol, XLogP of 3.22, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-2-ethyl-2-[[(2S)-1-[2-[[1-[ethylsulfinyl(methyl)amino]-3,3-dimethylbutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]non-3-enoic acid is sourced from PubChem (CID 143358134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).