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

C29H26ClN3O4 — CID 59544617

IUPAC[(1S)-1-[4-[(2-hydroxyphenyl)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)Nc2ccccc2O)cc1
InChIInChI=1S/C29H26ClN3O4/c1-2-26(19-12-14-21(15-13-19)28(35)32-24-10-6-7-11-25(24)34)37-29(36)33-27(20-8-4-3-5-9-20)22-16-23(30)18-31-17-22/h3-18,26-27,34H,2H2,1H3,(H,32,35)(H,33,36)/t26-,27-/m0/s1
InChIKeyHMHLIOGGSWCWSN-SVBPBHIXSA-N
MW516.00 g/mol
LogP6.66
Rot. Bonds8

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

[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate (PubChem CID 59544617) has the molecular formula C29H26ClN3O4 and a molecular weight of 516.00 g/mol. Its IUPAC name is [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate
PubChem CID59544617
Molecular FormulaC29H26ClN3O4
Molecular Weight516.00 g/mol
Exact Mass515.16
IUPAC Name[(1S)-1-[4-[(2-hydroxyphenyl)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)Nc2ccccc2O)cc1
InChIInChI=1S/C29H26ClN3O4/c1-2-26(19-12-14-21(15-13-19)28(35)32-24-10-6-7-11-25(24)34)37-29(36)33-27(20-8-4-3-5-9-20)22-16-23(30)18-31-17-22/h3-18,26-27,34H,2H2,1H3,(H,32,35)(H,33,36)/t26-,27-/m0/s1
InChIKeyHMHLIOGGSWCWSN-SVBPBHIXSA-N
XLogP6.66
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.00
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate?
The IUPAC name of [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate (CID 59544617) is [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate.
What is the SMILES notation for [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate?
The canonical SMILES for [(1S)-1-[4-[(2-hydroxyphenyl)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)Nc2ccccc2O)cc1.
What is the InChIKey of [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate?
The InChIKey is HMHLIOGGSWCWSN-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H26ClN3O4/c1-2-26(19-12-14-21(15-13-19)28(35)32-24-10-6-7-11-25(24)34)37-29(36)33-27(20-8-4-3-5-9-20)22-16-23(30)18-31-17-22/h3-18,26-27,34H,2H2,1H3,(H,32,35)(H,33,36)/t26-,27-/m0/s1.
What are the key properties of [(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate?
[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate has a molecular weight of 516.00 g/mol, XLogP of 6.66, 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-hydroxyphenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate is sourced from PubChem (CID 59544617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).