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

C26H29N5O3 — CID 59544611

IUPAC[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate
SMILESCC[C@H](OC(=O)N[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C26H29N5O3/c1-2-23(34-25(33)31-26(13-15-29-17-26)20-6-5-14-28-16-20)18-9-11-19(12-10-18)24(32)30-22-8-4-3-7-21(22)27/h3-12,14,16,23,29H,2,13,15,17,27H2,1H3,(H,30,32)(H,31,33)/t23-,26-/m0/s1
InChIKeyARNLEHKCIRKLRX-OZXSUGGESA-N
MW459.55 g/mol
LogP3.98
Rot. Bonds7

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

[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate (PubChem CID 59544611) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate
PubChem CID59544611
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate
SMILESCC[C@H](OC(=O)N[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C26H29N5O3/c1-2-23(34-25(33)31-26(13-15-29-17-26)20-6-5-14-28-16-20)18-9-11-19(12-10-18)24(32)30-22-8-4-3-7-21(22)27/h3-12,14,16,23,29H,2,13,15,17,27H2,1H3,(H,30,32)(H,31,33)/t23-,26-/m0/s1
InChIKeyARNLEHKCIRKLRX-OZXSUGGESA-N
XLogP3.98
TPSA118.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate?
The IUPAC name of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate (CID 59544611) is [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate?
The canonical SMILES for [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate is CC[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]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate?
The InChIKey is ARNLEHKCIRKLRX-OZXSUGGESA-N. The full InChI is InChI=1S/C26H29N5O3/c1-2-23(34-25(33)31-26(13-15-29-17-26)20-6-5-14-28-16-20)18-9-11-19(12-10-18)24(32)30-22-8-4-3-7-21(22)27/h3-12,14,16,23,29H,2,13,15,17,27H2,1H3,(H,30,32)(H,31,33)/t23-,26-/m0/s1.
What are the key properties of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate?
[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate has a molecular weight of 459.55 g/mol, XLogP of 3.98, 7 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]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 59544611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).