(2S,4R)-4-(5-azidopentanoylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C22H29N7O2S — CID 170349708

IUPAC(2S,4R)-4-(5-azidopentanoylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](NC(=O)CCCCN=[N+]=[N-])CN2)cc1
InChIInChI=1S/C22H29N7O2S/c1-14(16-6-8-17(9-7-16)21-15(2)25-13-32-21)27-22(31)19-11-18(12-24-19)28-20(30)5-3-4-10-26-29-23/h6-9,13-14,18-19,24H,3-5,10-12H2,1-2H3,(H,27,31)(H,28,30)/t14?,18-,19+/m1/s1
InChIKeyIRLWLORFVUAQPE-BRQZFJGMSA-N
MW455.59 g/mol
LogP3.62
Rot. Bonds10

About (2S,4R)-4-(5-azidopentanoylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(5-azidopentanoylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170349708) has the molecular formula C22H29N7O2S and a molecular weight of 455.59 g/mol. Its IUPAC name is (2S,4R)-4-(5-azidopentanoylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(5-azidopentanoylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID170349708
Molecular FormulaC22H29N7O2S
Molecular Weight455.59 g/mol
Exact Mass455.21
IUPAC Name(2S,4R)-4-(5-azidopentanoylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](NC(=O)CCCCN=[N+]=[N-])CN2)cc1
InChIInChI=1S/C22H29N7O2S/c1-14(16-6-8-17(9-7-16)21-15(2)25-13-32-21)27-22(31)19-11-18(12-24-19)28-20(30)5-3-4-10-26-29-23/h6-9,13-14,18-19,24H,3-5,10-12H2,1-2H3,(H,27,31)(H,28,30)/t14?,18-,19+/m1/s1
InChIKeyIRLWLORFVUAQPE-BRQZFJGMSA-N
XLogP3.62
TPSA131.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(5-azidopentanoylamino)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175813496
(2S,4R)-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 178004749
(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 126619720
(2S,4R)-4-hydroxy-N-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146502268
(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171817186
(3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid
CID 170156064
6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 155706069
6-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 139331473
12-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-12-oxododecanoic acid
CID 155047592
5-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 139331529
(2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 139530817
(2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170330058

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(5-azidopentanoylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(5-azidopentanoylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170349708) is (2S,4R)-4-(5-azidopentanoylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(5-azidopentanoylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(5-azidopentanoylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](NC(=O)CCCCN=[N+]=[N-])CN2)cc1.
What is the InChIKey of (2S,4R)-4-(5-azidopentanoylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is IRLWLORFVUAQPE-BRQZFJGMSA-N. The full InChI is InChI=1S/C22H29N7O2S/c1-14(16-6-8-17(9-7-16)21-15(2)25-13-32-21)27-22(31)19-11-18(12-24-19)28-20(30)5-3-4-10-26-29-23/h6-9,13-14,18-19,24H,3-5,10-12H2,1-2H3,(H,27,31)(H,28,30)/t14?,18-,19+/m1/s1.
What are the key properties of (2S,4R)-4-(5-azidopentanoylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(5-azidopentanoylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 455.59 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(5-azidopentanoylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170349708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).