(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide

C26H32ClN7O2 — CID 86763612

IUPAC(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NCc1ccccn1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C26H32ClN7O2/c1-18(2)12-22(30-15-21-6-3-4-10-29-21)26(36)33-11-5-7-24(33)25(35)31-14-19-13-20(27)8-9-23(19)34-17-28-16-32-34/h3-4,6,8-10,13,16-18,22,24,30H,5,7,11-12,14-15H2,1-2H3,(H,31,35)/t22-,24-/m0/s1
InChIKeyQAXOIRQSCYYCLG-UPVQGACJSA-N
MW510.04 g/mol
LogP3.13
Rot. Bonds10

About (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 86763612) has the molecular formula C26H32ClN7O2 and a molecular weight of 510.04 g/mol. Its IUPAC name is (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide
PubChem CID86763612
Molecular FormulaC26H32ClN7O2
Molecular Weight510.04 g/mol
Exact Mass509.23
IUPAC Name(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NCc1ccccn1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C26H32ClN7O2/c1-18(2)12-22(30-15-21-6-3-4-10-29-21)26(36)33-11-5-7-24(33)25(35)31-14-19-13-20(27)8-9-23(19)34-17-28-16-32-34/h3-4,6,8-10,13,16-18,22,24,30H,5,7,11-12,14-15H2,1-2H3,(H,31,35)/t22-,24-/m0/s1
InChIKeyQAXOIRQSCYYCLG-UPVQGACJSA-N
XLogP3.13
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.04
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-[[(2S)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid
CID 86763496
ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate
CID 86763383
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86764167
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86763834
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
CID 86763949
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 25241662
(2S)-N-[[5-chloro-2-(4H-imidazol-4-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(phenylsulfamoylamino)pentanoyl]pyrrolidine-2-carboxamide
CID 86764609
(2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86764934
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 140695741
(2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 86763387
(2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide
CID 90988764
(2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 53361810

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide (CID 86763612) is (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NCc1ccccn1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide?
The InChIKey is QAXOIRQSCYYCLG-UPVQGACJSA-N. The full InChI is InChI=1S/C26H32ClN7O2/c1-18(2)12-22(30-15-21-6-3-4-10-29-21)26(36)33-11-5-7-24(33)25(35)31-14-19-13-20(27)8-9-23(19)34-17-28-16-32-34/h3-4,6,8-10,13,16-18,22,24,30H,5,7,11-12,14-15H2,1-2H3,(H,31,35)/t22-,24-/m0/s1.
What are the key properties of (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 510.04 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 86763612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).