(2S)-2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]hexanoic acid

C19H25N3O3 — CID 120614143

IUPAC(2S)-2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc(C)n(Cc2ccccn2)c1C)C(=O)O
InChIInChI=1S/C19H25N3O3/c1-4-5-9-17(19(24)25)21-18(23)16-11-13(2)22(14(16)3)12-15-8-6-7-10-20-15/h6-8,10-11,17H,4-5,9,12H2,1-3H3,(H,21,23)(H,24,25)/t17-/m0/s1
InChIKeyCSZMPSNPOJHWER-KRWDZBQOSA-N
MW343.43 g/mol
LogP2.92
Rot. Bonds8

About (2S)-2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]hexanoic acid

(2S)-2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]hexanoic acid (PubChem CID 120614143) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2S)-2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]hexanoic acid
PubChem CID120614143
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(2S)-2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc(C)n(Cc2ccccn2)c1C)C(=O)O
InChIInChI=1S/C19H25N3O3/c1-4-5-9-17(19(24)25)21-18(23)16-11-13(2)22(14(16)3)12-15-8-6-7-10-20-15/h6-8,10-11,17H,4-5,9,12H2,1-3H3,(H,21,23)(H,24,25)/t17-/m0/s1
InChIKeyCSZMPSNPOJHWER-KRWDZBQOSA-N
XLogP2.92
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid
CID 119348636
N-(1,2-diphenylethyl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 43073082
2,5-dimethyl-N-(4-methylcyclohexyl)-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39907744
N-[(4-chlorophenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39878072
N-(3-amino-2-methylpropyl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 119996967
N-(4-ethoxyphenyl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39887261
2,5-dimethyl-N-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 86820807
(2S)-2-(pyridin-2-ylmethoxycarbonylamino)hexanoic acid
CID 54309144
2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid
CID 104543371
(2S)-2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 114011869
2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 103602675
3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate
CID 78863541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]hexanoic acid (CID 120614143) is (2S)-2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1cc(C)n(Cc2ccccn2)c1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]hexanoic acid?
The InChIKey is CSZMPSNPOJHWER-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-4-5-9-17(19(24)25)21-18(23)16-11-13(2)22(14(16)3)12-15-8-6-7-10-20-15/h6-8,10-11,17H,4-5,9,12H2,1-3H3,(H,21,23)(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]hexanoic acid?
(2S)-2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]hexanoic acid has a molecular weight of 343.43 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 120614143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).