[1-[3-[5-[4-[(2-amino-2-oxoethyl)-methylamino]butanoyl-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C40H54N6O6 — CID 11456806

IUPAC[1-[3-[5-[4-[(2-amino-2-oxoethyl)-methylamino]butanoyl-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(CCCC(=O)N(CCCCCNC(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Cc1ccc(O)cc1)CC(N)=O
InChIInChI=1S/C40H54N6O6/c1-44(30-37(41)48)24-10-15-39(50)46(29-31-16-18-33(47)19-17-31)25-9-3-8-23-42-38(49)22-28-45-26-20-34(21-27-45)52-40(51)43-36-14-7-6-13-35(36)32-11-4-2-5-12-32/h2,4-7,11-14,16-19,34,47H,3,8-10,15,20-30H2,1H3,(H2,41,48)(H,42,49)(H,43,51)
InChIKeyWOMBPKRWAOOAPB-UHFFFAOYSA-N
MW714.91 g/mol
LogP4.97
Rot. Bonds20

About [1-[3-[5-[4-[(2-amino-2-oxoethyl)-methylamino]butanoyl-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-[5-[4-[(2-amino-2-oxoethyl)-methylamino]butanoyl-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 11456806) has the molecular formula C40H54N6O6 and a molecular weight of 714.91 g/mol. Its IUPAC name is [1-[3-[5-[4-[(2-amino-2-oxoethyl)-methylamino]butanoyl-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[3-[5-[4-[(2-amino-2-oxoethyl)-methylamino]butanoyl-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID11456806
Molecular FormulaC40H54N6O6
Molecular Weight714.91 g/mol
Exact Mass714.41
IUPAC Name[1-[3-[5-[4-[(2-amino-2-oxoethyl)-methylamino]butanoyl-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(CCCC(=O)N(CCCCCNC(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Cc1ccc(O)cc1)CC(N)=O
InChIInChI=1S/C40H54N6O6/c1-44(30-37(41)48)24-10-15-39(50)46(29-31-16-18-33(47)19-17-31)25-9-3-8-23-42-38(49)22-28-45-26-20-34(21-27-45)52-40(51)43-36-14-7-6-13-35(36)32-11-4-2-5-12-32/h2,4-7,11-14,16-19,34,47H,3,8-10,15,20-30H2,1H3,(H2,41,48)(H,42,49)(H,43,51)
InChIKeyWOMBPKRWAOOAPB-UHFFFAOYSA-N
XLogP4.97
TPSA157.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.91
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[3-[5-[4-[(2-amino-2-oxoethyl)-methylamino]butanoyl-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[5-[4-[(2-amino-2-oxoethyl)-methylamino]butanoyl-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[3-[5-[4-[(2-amino-2-oxoethyl)-methylamino]butanoyl-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 11456806) is [1-[3-[5-[4-[(2-amino-2-oxoethyl)-methylamino]butanoyl-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[3-[5-[4-[(2-amino-2-oxoethyl)-methylamino]butanoyl-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[3-[5-[4-[(2-amino-2-oxoethyl)-methylamino]butanoyl-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCCC(=O)N(CCCCCNC(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Cc1ccc(O)cc1)CC(N)=O.
What is the InChIKey of [1-[3-[5-[4-[(2-amino-2-oxoethyl)-methylamino]butanoyl-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is WOMBPKRWAOOAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N6O6/c1-44(30-37(41)48)24-10-15-39(50)46(29-31-16-18-33(47)19-17-31)25-9-3-8-23-42-38(49)22-28-45-26-20-34(21-27-45)52-40(51)43-36-14-7-6-13-35(36)32-11-4-2-5-12-32/h2,4-7,11-14,16-19,34,47H,3,8-10,15,20-30H2,1H3,(H2,41,48)(H,42,49)(H,43,51).
What are the key properties of [1-[3-[5-[4-[(2-amino-2-oxoethyl)-methylamino]butanoyl-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[3-[5-[4-[(2-amino-2-oxoethyl)-methylamino]butanoyl-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 714.91 g/mol, XLogP of 4.97, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[5-[4-[(2-amino-2-oxoethyl)-methylamino]butanoyl-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 11456806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).