[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate

C29H27ClN4O3 — CID 59544768

IUPAC[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate
SMILESCC[C@H](OC(=O)N[C@@H](c1ccccc1)c1cncc(Cl)c1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C29H27ClN4O3/c1-2-26(19-12-14-21(15-13-19)28(35)33-25-11-7-6-10-24(25)31)37-29(36)34-27(20-8-4-3-5-9-20)22-16-23(30)18-32-17-22/h3-18,26-27H,2,31H2,1H3,(H,33,35)(H,34,36)/t26-,27-/m0/s1
InChIKeyFSMQSDGYLPNPTR-SVBPBHIXSA-N
MW515.01 g/mol
LogP6.54
Rot. Bonds8

About [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate

[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate (PubChem CID 59544768) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate
PubChem CID59544768
Molecular FormulaC29H27ClN4O3
Molecular Weight515.01 g/mol
Exact Mass514.18
IUPAC Name[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate
SMILESCC[C@H](OC(=O)N[C@@H](c1ccccc1)c1cncc(Cl)c1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C29H27ClN4O3/c1-2-26(19-12-14-21(15-13-19)28(35)33-25-11-7-6-10-24(25)31)37-29(36)34-27(20-8-4-3-5-9-20)22-16-23(30)18-32-17-22/h3-18,26-27H,2,31H2,1H3,(H,33,35)(H,34,36)/t26-,27-/m0/s1
InChIKeyFSMQSDGYLPNPTR-SVBPBHIXSA-N
XLogP6.54
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.01
LogP ≤ 56.54
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)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate?
The IUPAC name of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate (CID 59544768) is [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate.
What is the SMILES notation for [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate?
The canonical SMILES for [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate is CC[C@H](OC(=O)N[C@@H](c1ccccc1)c1cncc(Cl)c1)c1ccc(C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate?
The InChIKey is FSMQSDGYLPNPTR-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c1-2-26(19-12-14-21(15-13-19)28(35)33-25-11-7-6-10-24(25)31)37-29(36)34-27(20-8-4-3-5-9-20)22-16-23(30)18-32-17-22/h3-18,26-27H,2,31H2,1H3,(H,33,35)(H,34,36)/t26-,27-/m0/s1.
What are the key properties of [(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate?
[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate has a molecular weight of 515.01 g/mol, XLogP of 6.54, 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)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate is sourced from PubChem (CID 59544768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).