[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate

C25H27N5O3 — CID 59544744

IUPAC[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate
SMILESC[C@H](OC(=O)N[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C25H27N5O3/c1-17(33-24(32)30-25(12-14-28-16-25)20-5-4-13-27-15-20)18-8-10-19(11-9-18)23(31)29-22-7-3-2-6-21(22)26/h2-11,13,15,17,28H,12,14,16,26H2,1H3,(H,29,31)(H,30,32)/t17-,25-/m0/s1
InChIKeyNBOHDUHNMUAZFT-GKVSMKOHSA-N
MW445.52 g/mol
LogP3.59
Rot. Bonds6

About [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate

[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate (PubChem CID 59544744) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate
PubChem CID59544744
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate
SMILESC[C@H](OC(=O)N[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C25H27N5O3/c1-17(33-24(32)30-25(12-14-28-16-25)20-5-4-13-27-15-20)18-8-10-19(11-9-18)23(31)29-22-7-3-2-6-21(22)26/h2-11,13,15,17,28H,12,14,16,26H2,1H3,(H,29,31)(H,30,32)/t17-,25-/m0/s1
InChIKeyNBOHDUHNMUAZFT-GKVSMKOHSA-N
XLogP3.59
TPSA118.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.59
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

[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 59544810
(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate
CID 59544692
[(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]-N-[2-(dimethylamino)ethyl]carbamate
CID 59544767
[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]carbamate
CID 59544676
[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-N-(2-hydroxyethyl)carbamate
CID 59544717
N-(2-aminophenyl)-4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxan-4-yl]benzamide
CID 59160914
N-(2-aminophenyl)-4-(pyridin-3-ylsulfonylamino)benzamide
CID 139811841
N-(2-aminophenyl)-4-[(2-methoxy-2-pyridin-3-ylpropanoyl)amino]benzamide
CID 68848138
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;pyridine
CID 174424077
phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67397836
[(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]-N-(2-hydroxyethyl)carbamate
CID 59544664
N-(2-aminophenyl)-1H-pyrazole-4-carboxamide
CID 43600055

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate?
The IUPAC name of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate (CID 59544744) is [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate?
The canonical SMILES for [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate is C[C@H](OC(=O)N[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate?
The InChIKey is NBOHDUHNMUAZFT-GKVSMKOHSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-17(33-24(32)30-25(12-14-28-16-25)20-5-4-13-27-15-20)18-8-10-19(11-9-18)23(31)29-22-7-3-2-6-21(22)26/h2-11,13,15,17,28H,12,14,16,26H2,1H3,(H,29,31)(H,30,32)/t17-,25-/m0/s1.
What are the key properties of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate?
[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate has a molecular weight of 445.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 59544744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).