[(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate

C23H29N5O3 — CID 67428089

IUPAC[(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate
SMILESCN1CC[C@H](NC(=O)O[C@@H]2CCN(c3ccc(C(=O)Nc4ccccc4N)cc3)C2)C1
InChIInChI=1S/C23H29N5O3/c1-27-12-10-17(14-27)25-23(30)31-19-11-13-28(15-19)18-8-6-16(7-9-18)22(29)26-21-5-3-2-4-20(21)24/h2-9,17,19H,10-15,24H2,1H3,(H,25,30)(H,26,29)/t17-,19+/m0/s1
InChIKeyUQMWDNYXCDQDMW-PKOBYXMFSA-N
MW423.52 g/mol
LogP2.53
Rot. Bonds5

About [(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate

[(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate (PubChem CID 67428089) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is [(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate
PubChem CID67428089
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name[(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate
SMILESCN1CC[C@H](NC(=O)O[C@@H]2CCN(c3ccc(C(=O)Nc4ccccc4N)cc3)C2)C1
InChIInChI=1S/C23H29N5O3/c1-27-12-10-17(14-27)25-23(30)31-19-11-13-28(15-19)18-8-6-16(7-9-18)22(29)26-21-5-3-2-4-20(21)24/h2-9,17,19H,10-15,24H2,1H3,(H,25,30)(H,26,29)/t17-,19+/m0/s1
InChIKeyUQMWDNYXCDQDMW-PKOBYXMFSA-N
XLogP2.53
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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] carbamate
CID 69032775
N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide
CID 25071026
O-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate
CID 58417034
[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid
CID 69299626
2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]ethylcarbamic acid
CID 67396623
methyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 140529230
[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid
CID 118643888
N-(2-amino-5-phenylphenyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide
CID 59737562
(1-pyridin-4-ylpiperidin-4-yl) N-(2-aminophenyl)carbamate
CID 10662925
N-(5-amino-2-phenylphenyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide
CID 174590628
4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide
CID 174677274
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809538

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of [(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate (CID 67428089) is [(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for [(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for [(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate is CN1CC[C@H](NC(=O)O[C@@H]2CCN(c3ccc(C(=O)Nc4ccccc4N)cc3)C2)C1.
What is the InChIKey of [(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate?
The InChIKey is UQMWDNYXCDQDMW-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-27-12-10-17(14-27)25-23(30)31-19-11-13-28(15-19)18-8-6-16(7-9-18)22(29)26-21-5-3-2-4-20(21)24/h2-9,17,19H,10-15,24H2,1H3,(H,25,30)(H,26,29)/t17-,19+/m0/s1.
What are the key properties of [(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate?
[(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate has a molecular weight of 423.52 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 67428089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).