2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide

C20H31N5O3 — CID 171388558

IUPAC2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
SMILESCOCCNC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccnc(N)c2)N1CC1CC1
InChIInChI=1S/C20H31N5O3/c1-28-9-8-23-19(26)11-16-4-5-17(25(16)13-14-2-3-14)12-24-20(27)15-6-7-22-18(21)10-15/h6-7,10,14,16-17H,2-5,8-9,11-13H2,1H3,(H2,21,22)(H,23,26)(H,24,27)/t16-,17+/m1/s1
InChIKeyZJWUXWGKMVECFA-SJORKVTESA-N
MW389.50 g/mol
LogP0.79
Rot. Bonds10

About 2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide

2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide (PubChem CID 171388558) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
PubChem CID171388558
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
SMILESCOCCNC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccnc(N)c2)N1CC1CC1
InChIInChI=1S/C20H31N5O3/c1-28-9-8-23-19(26)11-16-4-5-17(25(16)13-14-2-3-14)12-24-20(27)15-6-7-22-18(21)10-15/h6-7,10,14,16-17H,2-5,8-9,11-13H2,1H3,(H2,21,22)(H,23,26)(H,24,27)/t16-,17+/m1/s1
InChIKeyZJWUXWGKMVECFA-SJORKVTESA-N
XLogP0.79
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 171908524
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-6-oxo-1H-pyrazine-2-carboxamide
CID 171385462
2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide
CID 166618468
methyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate
CID 165424249
methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate
CID 165417394
2-amino-N-(2-cyclopentyloxyethyl)pyridine-4-carboxamide
CID 63834137
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(4-methyl-2-pyridinyl)methylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 171386741
N-[[(2S,5R)-5-[2-(cyclopropylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 170503896
2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid
CID 166614945
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 171910044
2-amino-N-(2-cyclopentylethyl)pyridine-4-carboxamide
CID 62161813
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-[2-(1H-pyrazol-4-yl)ethylamino]ethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide
CID 171911339

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide (CID 171388558) is 2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide is COCCNC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccnc(N)c2)N1CC1CC1.
What is the InChIKey of 2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide?
The InChIKey is ZJWUXWGKMVECFA-SJORKVTESA-N. The full InChI is InChI=1S/C20H31N5O3/c1-28-9-8-23-19(26)11-16-4-5-17(25(16)13-14-2-3-14)12-24-20(27)15-6-7-22-18(21)10-15/h6-7,10,14,16-17H,2-5,8-9,11-13H2,1H3,(H2,21,22)(H,23,26)(H,24,27)/t16-,17+/m1/s1.
What are the key properties of 2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide?
2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 0.79, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 171388558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).