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

C29H28N4O3 — CID 59544688

IUPAC[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate
SMILESCC[C@H](OC(=O)N[C@@H](c1ccccc1)c1cccnc1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C29H28N4O3/c1-2-26(20-14-16-22(17-15-20)28(34)32-25-13-7-6-12-24(25)30)36-29(35)33-27(21-9-4-3-5-10-21)23-11-8-18-31-19-23/h3-19,26-27H,2,30H2,1H3,(H,32,34)(H,33,35)/t26-,27-/m0/s1
InChIKeyYHLLEQCQZLOEBN-SVBPBHIXSA-N
MW480.57 g/mol
LogP5.88
Rot. Bonds8

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

[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate (PubChem CID 59544688) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate
PubChem CID59544688
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate
SMILESCC[C@H](OC(=O)N[C@@H](c1ccccc1)c1cccnc1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C29H28N4O3/c1-2-26(20-14-16-22(17-15-20)28(34)32-25-13-7-6-12-24(25)30)36-29(35)33-27(21-9-4-3-5-10-21)23-11-8-18-31-19-23/h3-19,26-27H,2,30H2,1H3,(H,32,34)(H,33,35)/t26-,27-/m0/s1
InChIKeyYHLLEQCQZLOEBN-SVBPBHIXSA-N
XLogP5.88
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.88
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]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate?
The IUPAC name of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate (CID 59544688) is [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate.
What is the SMILES notation for [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate?
The canonical SMILES for [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate is CC[C@H](OC(=O)N[C@@H](c1ccccc1)c1cccnc1)c1ccc(C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate?
The InChIKey is YHLLEQCQZLOEBN-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-2-26(20-14-16-22(17-15-20)28(34)32-25-13-7-6-12-24(25)30)36-29(35)33-27(21-9-4-3-5-10-21)23-11-8-18-31-19-23/h3-19,26-27H,2,30H2,1H3,(H,32,34)(H,33,35)/t26-,27-/m0/s1.
What are the key properties of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate?
[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate has a molecular weight of 480.57 g/mol, XLogP of 5.88, 8 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]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate is sourced from PubChem (CID 59544688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).