[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid

C22H26N4O3 — CID 69299626

IUPAC[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid
SMILESNc1ccccc1NC(=O)c1ccc(N2CC[C@H](N(CC3CC3)C(=O)O)C2)cc1
InChIInChI=1S/C22H26N4O3/c23-19-3-1-2-4-20(19)24-21(27)16-7-9-17(10-8-16)25-12-11-18(14-25)26(22(28)29)13-15-5-6-15/h1-4,7-10,15,18H,5-6,11-14,23H2,(H,24,27)(H,28,29)/t18-/m0/s1
InChIKeyAAHHUFYAFPWXFA-SFHVURJKSA-N
MW394.48 g/mol
LogP3.49
Rot. Bonds6

About [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid

[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid (PubChem CID 69299626) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid
PubChem CID69299626
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid
SMILESNc1ccccc1NC(=O)c1ccc(N2CC[C@H](N(CC3CC3)C(=O)O)C2)cc1
InChIInChI=1S/C22H26N4O3/c23-19-3-1-2-4-20(19)24-21(27)16-7-9-17(10-8-16)25-12-11-18(14-25)26(22(28)29)13-15-5-6-15/h1-4,7-10,15,18H,5-6,11-14,23H2,(H,24,27)(H,28,29)/t18-/m0/s1
InChIKeyAAHHUFYAFPWXFA-SFHVURJKSA-N
XLogP3.49
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid
CID 118643888
2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]ethylcarbamic acid
CID 67396623
[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate
CID 69032775
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(1-methylpiperidin-3-yl)carbamate
CID 68850756
N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide
CID 25071026
N-(2-amino-5-phenylphenyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide
CID 59737562
4-N-(2-aminophenyl)-1-N-(cyclopropylmethyl)benzene-1,4-dicarboxamide
CID 10380630
N-(5-amino-2-phenylphenyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]benzamide
CID 174689316
[(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate
CID 67428089
N-(2-amino-5-phenylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide
CID 59737305
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098
N-(2-amino-5-phenylphenyl)-4-[(3S)-3-(3,3,3-trifluoropropyl)pyrrolidin-1-yl]benzamide
CID 159822265

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid?
The IUPAC name of [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid (CID 69299626) is [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid.
What is the SMILES notation for [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid?
The canonical SMILES for [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid is Nc1ccccc1NC(=O)c1ccc(N2CC[C@H](N(CC3CC3)C(=O)O)C2)cc1.
What is the InChIKey of [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid?
The InChIKey is AAHHUFYAFPWXFA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N4O3/c23-19-3-1-2-4-20(19)24-21(27)16-7-9-17(10-8-16)25-12-11-18(14-25)26(22(28)29)13-15-5-6-15/h1-4,7-10,15,18H,5-6,11-14,23H2,(H,24,27)(H,28,29)/t18-/m0/s1.
What are the key properties of [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid?
[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid has a molecular weight of 394.48 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid is sourced from PubChem (CID 69299626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).