prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate

C28H42N4O7S — CID 146168877

IUPACprop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate
SMILESC=CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C28H42N4O7S/c1-7-15-39-24(33)17-29-26(34)22(16-18(2)3)30-27(35)23-9-8-14-32(23)28(36)25(19(4)5)31-40(37,38)21-12-10-20(6)11-13-21/h7,10-13,18-19,22-23,25,31H,1,8-9,14-17H2,2-6H3,(H,29,34)(H,30,35)/t22-,23-,25?/m0/s1
InChIKeyRIPPWJVMLNLJGK-REQUTJCGSA-N
MW578.73 g/mol
LogP1.67
Rot. Bonds14

About prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate

prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate (PubChem CID 146168877) has the molecular formula C28H42N4O7S and a molecular weight of 578.73 g/mol. Its IUPAC name is prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate
PubChem CID146168877
Molecular FormulaC28H42N4O7S
Molecular Weight578.73 g/mol
Exact Mass578.28
IUPAC Nameprop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate
SMILESC=CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C28H42N4O7S/c1-7-15-39-24(33)17-29-26(34)22(16-18(2)3)30-27(35)23-9-8-14-32(23)28(36)25(19(4)5)31-40(37,38)21-12-10-20(6)11-13-21/h7,10-13,18-19,22-23,25,31H,1,8-9,14-17H2,2-6H3,(H,29,34)(H,30,35)/t22-,23-,25?/m0/s1
InChIKeyRIPPWJVMLNLJGK-REQUTJCGSA-N
XLogP1.67
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.73
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododecan-10-yl)butan-2-yl]benzenesulfonamide
CID 3095245
(S)-N-propyl-1-(1-tosylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide
CID 7679666
1-({1-[(4-methylphenyl)sulfonyl]piperidin-4-yl}carbonyl)-D-prolyl-L-leucylglycinamide
CID 16396689
3-Methyl-2-(4-methylbenzenesulfonamido)-N-[3-(morpholin-4-YL)propyl]pentanamide
CID 20970535
ethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate
CID 72735034
(S)-2-(1-((2S,3S)-3-methyl-2-(4-methylphenylsulfonamido)pentanoyl)piperidine-4-carboxamido)propanoic acid
CID 663943
4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododecan-10-yl)butan-2-yl]benzenesulfonamide
CID 3095243
4-Methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododecan-10-YL)pentan-2-YL]benzene-1-sulfonamide
CID 3095250
4-methyl-N-[1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-yl)butan-2-yl]benzenesulfonamide
CID 3095258
N-Cyclopentyl-3-methyl-2-{(tetrahydro-furan-2-ylmethyl)-[2-(toluene-4-sulfonylamino)-acetyl]-amino}-butyramide
CID 3206885
3-Methyl-N-(tetrahydro-furan-2-ylmethyl)-2-{(tetrahydro-furan-2-ylmethyl)-[2-(toluene-4-sulfonylamino)-acetyl]-amino}-butyramide
CID 3206894
(S)-N-isobutyl-1-(1-tosylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide
CID 7006952

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate?
The IUPAC name of prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate (CID 146168877) is prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate.
What is the SMILES notation for prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate?
The canonical SMILES for prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate is C=CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate?
The InChIKey is RIPPWJVMLNLJGK-REQUTJCGSA-N. The full InChI is InChI=1S/C28H42N4O7S/c1-7-15-39-24(33)17-29-26(34)22(16-18(2)3)30-27(35)23-9-8-14-32(23)28(36)25(19(4)5)31-40(37,38)21-12-10-20(6)11-13-21/h7,10-13,18-19,22-23,25,31H,1,8-9,14-17H2,2-6H3,(H,29,34)(H,30,35)/t22-,23-,25?/m0/s1.
What are the key properties of prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate?
prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate has a molecular weight of 578.73 g/mol, XLogP of 1.67, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate is sourced from PubChem (CID 146168877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).