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

C23H28N4O4 — CID 118643888

IUPAC[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid
SMILESNc1ccccc1NC(=O)c1ccc(N2CC[C@H](N(C(=O)O)C3CCOCC3)C2)cc1
InChIInChI=1S/C23H28N4O4/c24-20-3-1-2-4-21(20)25-22(28)16-5-7-17(8-6-16)26-12-9-19(15-26)27(23(29)30)18-10-13-31-14-11-18/h1-8,18-19H,9-15,24H2,(H,25,28)(H,29,30)/t19-/m0/s1
InChIKeyCNWMBPFXMQZNRS-IBGZPJMESA-N
MW424.50 g/mol
LogP3.26
Rot. Bonds5

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

[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid (PubChem CID 118643888) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid
PubChem CID118643888
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid
SMILESNc1ccccc1NC(=O)c1ccc(N2CC[C@H](N(C(=O)O)C3CCOCC3)C2)cc1
InChIInChI=1S/C23H28N4O4/c24-20-3-1-2-4-21(20)25-22(28)16-5-7-17(8-6-16)26-12-9-19(15-26)27(23(29)30)18-10-13-31-14-11-18/h1-8,18-19H,9-15,24H2,(H,25,28)(H,29,30)/t19-/m0/s1
InChIKeyCNWMBPFXMQZNRS-IBGZPJMESA-N
XLogP3.26
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-(cyclopropylmethyl)carbamic acid
CID 69299626
N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide
CID 25071026
[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate
CID 69032775
2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]ethylcarbamic acid
CID 67396623
O-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate
CID 58417034
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-[(3R)-3-aminopyrrolidin-1-yl]benzamide
CID 59737562
[(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate
CID 67428089
N-(5-amino-2-phenylphenyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]benzamide
CID 174689316
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
N-(2-amino-5-thiophen-2-ylphenyl)-4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide
CID 69101347

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid?
The IUPAC name of [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid (CID 118643888) is [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid.
What is the SMILES notation for [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid?
The canonical SMILES for [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid is Nc1ccccc1NC(=O)c1ccc(N2CC[C@H](N(C(=O)O)C3CCOCC3)C2)cc1.
What is the InChIKey of [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid?
The InChIKey is CNWMBPFXMQZNRS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N4O4/c24-20-3-1-2-4-21(20)25-22(28)16-5-7-17(8-6-16)26-12-9-19(15-26)27(23(29)30)18-10-13-31-14-11-18/h1-8,18-19H,9-15,24H2,(H,25,28)(H,29,30)/t19-/m0/s1.
What are the key properties of [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid?
[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid has a molecular weight of 424.50 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid is sourced from PubChem (CID 118643888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).