[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-(2-methoxyethyl)pyrrolidin-3-yl]carbamic acid

C20H25N5O4 — CID 123642305

IUPAC[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-(2-methoxyethyl)pyrrolidin-3-yl]carbamic acid
SMILESCOCCC1[C@@H](NC(=O)O)CCN1c1ccc(C(=O)Nc2ccccc2N)cn1
InChIInChI=1S/C20H25N5O4/c1-29-11-9-17-16(24-20(27)28)8-10-25(17)18-7-6-13(12-22-18)19(26)23-15-5-3-2-4-14(15)21/h2-7,12,16-17,24H,8-11,21H2,1H3,(H,23,26)(H,27,28)/t16-,17?/m0/s1
InChIKeyBGHZJUWVPAOORW-BHWOMJMDSA-N
MW399.45 g/mol
LogP2.17
Rot. Bonds7

About [(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-(2-methoxyethyl)pyrrolidin-3-yl]carbamic acid

[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-(2-methoxyethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 123642305) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is [(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-(2-methoxyethyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-(2-methoxyethyl)pyrrolidin-3-yl]carbamic acid
PubChem CID123642305
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-(2-methoxyethyl)pyrrolidin-3-yl]carbamic acid
SMILESCOCCC1[C@@H](NC(=O)O)CCN1c1ccc(C(=O)Nc2ccccc2N)cn1
InChIInChI=1S/C20H25N5O4/c1-29-11-9-17-16(24-20(27)28)8-10-25(17)18-7-6-13(12-22-18)19(26)23-15-5-3-2-4-14(15)21/h2-7,12,16-17,24H,8-11,21H2,1H3,(H,23,26)(H,27,28)/t16-,17?/m0/s1
InChIKeyBGHZJUWVPAOORW-BHWOMJMDSA-N
XLogP2.17
TPSA129.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide
CID 16662939
N-(2-aminophenyl)-6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carboxamide
CID 69085241
(1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 69081842
benzyl (1S,5R)-3-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 16663009
(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 16662872
[(3R)-pyrrolidin-3-yl] N-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-N-(2-methoxyethyl)carbamate
CID 91454115
N-(2-aminophenyl)-6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carboxamide
CID 16662758
methyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 140529230
pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 16663150
N-(2-aminophenyl)-6-(1,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide
CID 123593113
2-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 68900468
(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide
CID 16662874

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-(2-methoxyethyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-(2-methoxyethyl)pyrrolidin-3-yl]carbamic acid (CID 123642305) is [(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-(2-methoxyethyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-(2-methoxyethyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-(2-methoxyethyl)pyrrolidin-3-yl]carbamic acid is COCCC1[C@@H](NC(=O)O)CCN1c1ccc(C(=O)Nc2ccccc2N)cn1.
What is the InChIKey of [(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-(2-methoxyethyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is BGHZJUWVPAOORW-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-29-11-9-17-16(24-20(27)28)8-10-25(17)18-7-6-13(12-22-18)19(26)23-15-5-3-2-4-14(15)21/h2-7,12,16-17,24H,8-11,21H2,1H3,(H,23,26)(H,27,28)/t16-,17?/m0/s1.
What are the key properties of [(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-(2-methoxyethyl)pyrrolidin-3-yl]carbamic acid?
[(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-(2-methoxyethyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 399.45 g/mol, XLogP of 2.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-(2-methoxyethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 123642305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).