[3-[2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]ethyl-[(2-chlorophenyl)methylamino]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate

C27H37ClN4O5 — CID 91332075

IUPAC[3-[2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]ethyl-[(2-chlorophenyl)methylamino]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCCC(=O)N(CCN(OC(C)(C)C)C(C)=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C27H37ClN4O5/c1-6-21-11-13-23(14-12-21)30-26(35)36-18-15-25(34)31(29-19-22-9-7-8-10-24(22)28)16-17-32(20(2)33)37-27(3,4)5/h7-14,29H,6,15-19H2,1-5H3,(H,30,35)
InChIKeyPVXWCZYSFSLZLO-UHFFFAOYSA-N
MW533.07 g/mol
LogP4.95
Rot. Bonds12

About [3-[2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]ethyl-[(2-chlorophenyl)methylamino]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate

[3-[2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]ethyl-[(2-chlorophenyl)methylamino]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate (PubChem CID 91332075) has the molecular formula C27H37ClN4O5 and a molecular weight of 533.07 g/mol. Its IUPAC name is [3-[2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]ethyl-[(2-chlorophenyl)methylamino]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate.

Molecular Properties

Compound Name[3-[2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]ethyl-[(2-chlorophenyl)methylamino]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate
PubChem CID91332075
Molecular FormulaC27H37ClN4O5
Molecular Weight533.07 g/mol
Exact Mass532.25
IUPAC Name[3-[2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]ethyl-[(2-chlorophenyl)methylamino]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCCC(=O)N(CCN(OC(C)(C)C)C(C)=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C27H37ClN4O5/c1-6-21-11-13-23(14-12-21)30-26(35)36-18-15-25(34)31(29-19-22-9-7-8-10-24(22)28)16-17-32(20(2)33)37-27(3,4)5/h7-14,29H,6,15-19H2,1-5H3,(H,30,35)
InChIKeyPVXWCZYSFSLZLO-UHFFFAOYSA-N
XLogP4.95
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.07
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]ethyl-[(2-chlorophenyl)methylamino]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate?
The IUPAC name of [3-[2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]ethyl-[(2-chlorophenyl)methylamino]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate (CID 91332075) is [3-[2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]ethyl-[(2-chlorophenyl)methylamino]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate.
What is the SMILES notation for [3-[2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]ethyl-[(2-chlorophenyl)methylamino]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate?
The canonical SMILES for [3-[2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]ethyl-[(2-chlorophenyl)methylamino]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate is CCc1ccc(NC(=O)OCCC(=O)N(CCN(OC(C)(C)C)C(C)=O)NCc2ccccc2Cl)cc1.
What is the InChIKey of [3-[2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]ethyl-[(2-chlorophenyl)methylamino]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate?
The InChIKey is PVXWCZYSFSLZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN4O5/c1-6-21-11-13-23(14-12-21)30-26(35)36-18-15-25(34)31(29-19-22-9-7-8-10-24(22)28)16-17-32(20(2)33)37-27(3,4)5/h7-14,29H,6,15-19H2,1-5H3,(H,30,35).
What are the key properties of [3-[2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]ethyl-[(2-chlorophenyl)methylamino]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate?
[3-[2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]ethyl-[(2-chlorophenyl)methylamino]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate has a molecular weight of 533.07 g/mol, XLogP of 4.95, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[acetyl-[(2-methylpropan-2-yl)oxy]amino]ethyl-[(2-chlorophenyl)methylamino]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate is sourced from PubChem (CID 91332075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).