(2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide

C24H34ClN5O3 — CID 174309778

IUPAC(2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESC=CN[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)c1ccc(/C(N)=C(Cl)/C=C\N)cc1)C(C)C
InChIInChI=1S/C24H34ClN5O3/c1-4-28-22(15(2)3)24(33)30-13-5-6-20(30)23(32)29-19(14-31)16-7-9-17(10-8-16)21(27)18(25)11-12-26/h4,7-12,15,19-20,22,28,31H,1,5-6,13-14,26-27H2,2-3H3,(H,29,32)/b12-11-,21-18+/t19-,20-,22-/m0/s1
InChIKeyXPBXNTIAQIPWFA-IXNHVBQSSA-N
MW476.02 g/mol
LogP1.92
Rot. Bonds10

About (2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 174309778) has the molecular formula C24H34ClN5O3 and a molecular weight of 476.02 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID174309778
Molecular FormulaC24H34ClN5O3
Molecular Weight476.02 g/mol
Exact Mass475.24
IUPAC Name(2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESC=CN[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)c1ccc(/C(N)=C(Cl)/C=C\N)cc1)C(C)C
InChIInChI=1S/C24H34ClN5O3/c1-4-28-22(15(2)3)24(33)30-13-5-6-20(30)23(32)29-19(14-31)16-7-9-17(10-8-16)21(27)18(25)11-12-26/h4,7-12,15,19-20,22,28,31H,1,5-6,13-14,26-27H2,2-3H3,(H,29,32)/b12-11-,21-18+/t19-,20-,22-/m0/s1
InChIKeyXPBXNTIAQIPWFA-IXNHVBQSSA-N
XLogP1.92
TPSA133.71 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(1R)-1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(2-hydrazinylidenepropylideneamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 174309698
(2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide
CID 143082763
(2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 174309838
N-[1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170954618
1-(2-amino-3-methylbutanoyl)-N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
CID 170956229
tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 170955918
(2S)-N-[(1R)-1-[4-(5-chloropyridazin-4-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(dimethylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170955516
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
CID 170955749
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535598
(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid
CID 25241677
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 14607693
1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18260465

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 174309778) is (2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide is C=CN[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)c1ccc(/C(N)=C(Cl)/C=C\N)cc1)C(C)C.
What is the InChIKey of (2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is XPBXNTIAQIPWFA-IXNHVBQSSA-N. The full InChI is InChI=1S/C24H34ClN5O3/c1-4-28-22(15(2)3)24(33)30-13-5-6-20(30)23(32)29-19(14-31)16-7-9-17(10-8-16)21(27)18(25)11-12-26/h4,7-12,15,19-20,22,28,31H,1,5-6,13-14,26-27H2,2-3H3,(H,29,32)/b12-11-,21-18+/t19-,20-,22-/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 476.02 g/mol, XLogP of 1.92, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174309778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).