[2-[1-[2-[methyl-[6-[[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid

C45H62N6O6 — CID 66794037

IUPAC[2-[1-[2-[methyl-[6-[[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid
SMILESCN(CCN1CCC(c2cccc(-c3ccccc3)c2NC(=O)O)CC1)C(=O)CCCCCNc1ccc2c(c1)CCN(CCCN(C)C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C45H62N6O6/c1-45(2,3)57-44(56)49(5)25-13-26-51-29-23-35-32-36(19-20-39(35)42(51)53)46-24-11-7-10-18-40(52)48(4)30-31-50-27-21-34(22-28-50)38-17-12-16-37(41(38)47-43(54)55)33-14-8-6-9-15-33/h6,8-9,12,14-17,19-20,32,34,46-47H,7,10-11,13,18,21-31H2,1-5H3,(H,54,55)
InChIKeyRUSDNZAVCMMNTI-UHFFFAOYSA-N
MW783.03 g/mol
LogP8.01
Rot. Bonds17

About [2-[1-[2-[methyl-[6-[[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid

[2-[1-[2-[methyl-[6-[[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid (PubChem CID 66794037) has the molecular formula C45H62N6O6 and a molecular weight of 783.03 g/mol. Its IUPAC name is [2-[1-[2-[methyl-[6-[[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid.

Molecular Properties

Compound Name[2-[1-[2-[methyl-[6-[[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid
PubChem CID66794037
Molecular FormulaC45H62N6O6
Molecular Weight783.03 g/mol
Exact Mass782.47
IUPAC Name[2-[1-[2-[methyl-[6-[[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid
SMILESCN(CCN1CCC(c2cccc(-c3ccccc3)c2NC(=O)O)CC1)C(=O)CCCCCNc1ccc2c(c1)CCN(CCCN(C)C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C45H62N6O6/c1-45(2,3)57-44(56)49(5)25-13-26-51-29-23-35-32-36(19-20-39(35)42(51)53)46-24-11-7-10-18-40(52)48(4)30-31-50-27-21-34(22-28-50)38-17-12-16-37(41(38)47-43(54)55)33-14-8-6-9-15-33/h6,8-9,12,14-17,19-20,32,34,46-47H,7,10-11,13,18,21-31H2,1-5H3,(H,54,55)
InChIKeyRUSDNZAVCMMNTI-UHFFFAOYSA-N
XLogP8.01
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.03
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[1-[2-[methyl-[6-[[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-[methyl-[6-[[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?
The IUPAC name of [2-[1-[2-[methyl-[6-[[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid (CID 66794037) is [2-[1-[2-[methyl-[6-[[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid.
What is the SMILES notation for [2-[1-[2-[methyl-[6-[[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?
The canonical SMILES for [2-[1-[2-[methyl-[6-[[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid is CN(CCN1CCC(c2cccc(-c3ccccc3)c2NC(=O)O)CC1)C(=O)CCCCCNc1ccc2c(c1)CCN(CCCN(C)C(=O)OC(C)(C)C)C2=O.
What is the InChIKey of [2-[1-[2-[methyl-[6-[[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?
The InChIKey is RUSDNZAVCMMNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N6O6/c1-45(2,3)57-44(56)49(5)25-13-26-51-29-23-35-32-36(19-20-39(35)42(51)53)46-24-11-7-10-18-40(52)48(4)30-31-50-27-21-34(22-28-50)38-17-12-16-37(41(38)47-43(54)55)33-14-8-6-9-15-33/h6,8-9,12,14-17,19-20,32,34,46-47H,7,10-11,13,18,21-31H2,1-5H3,(H,54,55).
What are the key properties of [2-[1-[2-[methyl-[6-[[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid?
[2-[1-[2-[methyl-[6-[[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid has a molecular weight of 783.03 g/mol, XLogP of 8.01, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-[methyl-[6-[[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]amino]hexanoyl]amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid is sourced from PubChem (CID 66794037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).