(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide

C21H26ClN5O2 — CID 67029622

IUPAC(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1Cl)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C21H26ClN5O2/c1-27-10-4-7-18(27)21(29)26-17(11-15-5-2-3-6-16(15)22)20(28)25-13-14-8-9-19(23)24-12-14/h2-3,5-6,8-9,12,17-18H,4,7,10-11,13H2,1H3,(H2,23,24)(H,25,28)(H,26,29)/t17-,18+/m0/s1
InChIKeyJASAZHHBPSKVRY-ZWKOTPCHSA-N
MW415.93 g/mol
LogP1.76
Rot. Bonds7

About (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide

(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 67029622) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
PubChem CID67029622
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1Cl)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C21H26ClN5O2/c1-27-10-4-7-18(27)21(29)26-17(11-15-5-2-3-6-16(15)22)20(28)25-13-14-8-9-19(23)24-12-14/h2-3,5-6,8-9,12,17-18H,4,7,10-11,13H2,1H3,(H2,23,24)(H,25,28)(H,26,29)/t17-,18+/m0/s1
InChIKeyJASAZHHBPSKVRY-ZWKOTPCHSA-N
XLogP1.76
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-1-benzylpyrrolidine-2-carboxamide
CID 59252960
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-methylphenyl)-1-oxopropan-2-yl]-1-propan-2-ylpyrrolidine-2-carboxamide
CID 91450594
N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide
CID 67029890
N-[(2-chlorophenyl)methyl]-1-methylpiperidine-2-carboxamide
CID 110851383
N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide
CID 67192846
(2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
CID 69188853
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide
CID 67029667
tert-butyl N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 67030129
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 67030208
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 68531576
(2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide
CID 90823184
N-[(6-amino-3-pyridinyl)methyl]-2-[[(2S)-2-piperidin-1-ylpropanoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 90942621

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide (CID 67029622) is (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide is CN1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1Cl)C(=O)NCc1ccc(N)nc1.
What is the InChIKey of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is JASAZHHBPSKVRY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c1-27-10-4-7-18(27)21(29)26-17(11-15-5-2-3-6-16(15)22)20(28)25-13-14-8-9-19(23)24-12-14/h2-3,5-6,8-9,12,17-18H,4,7,10-11,13H2,1H3,(H2,23,24)(H,25,28)(H,26,29)/t17-,18+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 415.93 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67029622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).