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

C26H28N4O3 — CID 59544606

IUPAC[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate
SMILESC[C@H](OC(=O)NC1(c2cccnc2)CCCC1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C26H28N4O3/c1-18(33-25(32)30-26(14-4-5-15-26)21-7-6-16-28-17-21)19-10-12-20(13-11-19)24(31)29-23-9-3-2-8-22(23)27/h2-3,6-13,16-18H,4-5,14-15,27H2,1H3,(H,29,31)(H,30,32)/t18-/m0/s1
InChIKeyXKCZBEIARWPTEE-SFHVURJKSA-N
MW444.54 g/mol
LogP5.17
Rot. Bonds6

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

[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate (PubChem CID 59544606) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate.

Molecular Properties

Compound Name[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate
PubChem CID59544606
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate
SMILESC[C@H](OC(=O)NC1(c2cccnc2)CCCC1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C26H28N4O3/c1-18(33-25(32)30-26(14-4-5-15-26)21-7-6-16-28-17-21)19-10-12-20(13-11-19)24(31)29-23-9-3-2-8-22(23)27/h2-3,6-13,16-18H,4-5,14-15,27H2,1H3,(H,29,31)(H,30,32)/t18-/m0/s1
InChIKeyXKCZBEIARWPTEE-SFHVURJKSA-N
XLogP5.17
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate?
The IUPAC name of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate (CID 59544606) is [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate.
What is the SMILES notation for [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate?
The canonical SMILES for [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate is C[C@H](OC(=O)NC1(c2cccnc2)CCCC1)c1ccc(C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate?
The InChIKey is XKCZBEIARWPTEE-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-18(33-25(32)30-26(14-4-5-15-26)21-7-6-16-28-17-21)19-10-12-20(13-11-19)24(31)29-23-9-3-2-8-22(23)27/h2-3,6-13,16-18H,4-5,14-15,27H2,1H3,(H,29,31)(H,30,32)/t18-/m0/s1.
What are the key properties of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate?
[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate has a molecular weight of 444.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate is sourced from PubChem (CID 59544606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).