(3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C52H67N7O5 — CID 70696432

IUPAC(3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cccc(C)c1C[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](Cc1c(C)cccc1C)N(C)C)C(N)=O)N(C)C
InChIInChI=1S/C52H67N7O5/c1-33-17-15-18-34(2)41(33)29-46(56(5)6)51(63)58-31-39-23-11-9-21-37(39)27-44(58)49(61)54-26-14-13-25-43(48(53)60)55-50(62)45-28-38-22-10-12-24-40(38)32-59(45)52(64)47(57(7)8)30-42-35(3)19-16-20-36(42)4/h9-12,15-24,43-47H,13-14,25-32H2,1-8H3,(H2,53,60)(H,54,61)(H,55,62)/t43-,44-,45-,46+,47+/m0/s1
InChIKeyQGKYGWDVFPJXBA-HFYIQAMESA-N
MW870.15 g/mol
LogP4.73
Rot. Bonds17

About (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 70696432) has the molecular formula C52H67N7O5 and a molecular weight of 870.15 g/mol. Its IUPAC name is (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID70696432
Molecular FormulaC52H67N7O5
Molecular Weight870.15 g/mol
Exact Mass869.52
IUPAC Name(3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cccc(C)c1C[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](Cc1c(C)cccc1C)N(C)C)C(N)=O)N(C)C
InChIInChI=1S/C52H67N7O5/c1-33-17-15-18-34(2)41(33)29-46(56(5)6)51(63)58-31-39-23-11-9-21-37(39)27-44(58)49(61)54-26-14-13-25-43(48(53)60)55-50(62)45-28-38-22-10-12-24-40(38)32-59(45)52(64)47(57(7)8)30-42-35(3)19-16-20-36(42)4/h9-12,15-24,43-47H,13-14,25-32H2,1-8H3,(H2,53,60)(H,54,61)(H,55,62)/t43-,44-,45-,46+,47+/m0/s1
InChIKeyQGKYGWDVFPJXBA-HFYIQAMESA-N
XLogP4.73
TPSA148.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500870.15
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 70696432) is (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cccc(C)c1C[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](Cc1c(C)cccc1C)N(C)C)C(N)=O)N(C)C.
What is the InChIKey of (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is QGKYGWDVFPJXBA-HFYIQAMESA-N. The full InChI is InChI=1S/C52H67N7O5/c1-33-17-15-18-34(2)41(33)29-46(56(5)6)51(63)58-31-39-23-11-9-21-37(39)27-44(58)49(61)54-26-14-13-25-43(48(53)60)55-50(62)45-28-38-22-10-12-24-40(38)32-59(45)52(64)47(57(7)8)30-42-35(3)19-16-20-36(42)4/h9-12,15-24,43-47H,13-14,25-32H2,1-8H3,(H2,53,60)(H,54,61)(H,55,62)/t43-,44-,45-,46+,47+/m0/s1.
What are the key properties of (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 870.15 g/mol, XLogP of 4.73, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2R)-2-(dimethylamino)-3-(2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 70696432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).