(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

C20H31N5O3 — CID 25241634

IUPAC(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1)C(C)C
InChIInChI=1S/C20H31N5O3/c1-13(2)17(24-18(26)14(3)21-4)20(28)25-11-5-6-16(25)19(27)23-12-15-7-9-22-10-8-15/h7-10,13-14,16-17,21H,5-6,11-12H2,1-4H3,(H,23,27)(H,24,26)/t14-,16-,17-/m0/s1
InChIKeyORIKUNAARFWEHA-XIRDDKMYSA-N
MW389.50 g/mol
LogP0.44
Rot. Bonds8

About (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 25241634) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID25241634
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1)C(C)C
InChIInChI=1S/C20H31N5O3/c1-13(2)17(24-18(26)14(3)21-4)20(28)25-11-5-6-16(25)19(27)23-12-15-7-9-22-10-8-15/h7-10,13-14,16-17,21H,5-6,11-12H2,1-4H3,(H,23,27)(H,24,26)/t14-,16-,17-/m0/s1
InChIKeyORIKUNAARFWEHA-XIRDDKMYSA-N
XLogP0.44
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Norcotinine
CID 413
Kdoam-25
CID 91810435
3,3-dimethyl-1-[(2S)-2-[5-(pyridin-3-yl)pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione
CID 9798888
Ari-3099
CID 71655266
(2S)-2-amino-1-piperidin-1-yl-4-(pyridin-4-ylmethylamino)butan-1-one
CID 11346439
Ethanediamide, N,N'-bis(4-pyridinylmethyl)-
CID 3121386
N-{2-methyl-1-[(pyridin-4-ylamino)carbonyl]propyl}cyclohexanecarboxamide
CID 3240382
Demethylcotinine
CID 92223
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-[4-(pyridin-4-yl)phenyl]propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895788
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-3-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895814
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-4-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895815
Kdoam-28
CID 126961672

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 25241634) is (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is ORIKUNAARFWEHA-XIRDDKMYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-13(2)17(24-18(26)14(3)21-4)20(28)25-11-5-6-16(25)19(27)23-12-15-7-9-22-10-8-15/h7-10,13-14,16-17,21H,5-6,11-12H2,1-4H3,(H,23,27)(H,24,26)/t14-,16-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 25241634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).