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

C22H29ClN6O4 — CID 86763496

IUPAC2-[[(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
SMILESCC(C)C[C@H](NCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C22H29ClN6O4/c1-14(2)8-17(25-11-20(30)31)22(33)28-7-3-4-19(28)21(32)26-10-15-9-16(23)5-6-18(15)29-13-24-12-27-29/h5-6,9,12-14,17,19,25H,3-4,7-8,10-11H2,1-2H3,(H,26,32)(H,30,31)/t17-,19-/m0/s1
InChIKeyADOODMFRAMKSSW-HKUYNNGSSA-N
MW476.97 g/mol
LogP1.62
Rot. Bonds10

About 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

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 (PubChem CID 86763496) has the molecular formula C22H29ClN6O4 and a molecular weight of 476.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID86763496
Molecular FormulaC22H29ClN6O4
Molecular Weight476.97 g/mol
Exact Mass476.19
IUPAC Name2-[[(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
SMILESCC(C)C[C@H](NCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C22H29ClN6O4/c1-14(2)8-17(25-11-20(30)31)22(33)28-7-3-4-19(28)21(32)26-10-15-9-16(23)5-6-18(15)29-13-24-12-27-29/h5-6,9,12-14,17,19,25H,3-4,7-8,10-11H2,1-2H3,(H,26,32)(H,30,31)/t17-,19-/m0/s1
InChIKeyADOODMFRAMKSSW-HKUYNNGSSA-N
XLogP1.62
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide
CID 86763612
(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
(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 10003067
(2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide
CID 90988764
(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
(2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 86763387
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-piperidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 142162747
(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide
CID 142882716

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of 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?
The InChIKey is ADOODMFRAMKSSW-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H29ClN6O4/c1-14(2)8-17(25-11-20(30)31)22(33)28-7-3-4-19(28)21(32)26-10-15-9-16(23)5-6-18(15)29-13-24-12-27-29/h5-6,9,12-14,17,19,25H,3-4,7-8,10-11H2,1-2H3,(H,26,32)(H,30,31)/t17-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 476.97 g/mol, XLogP of 1.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86763496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).