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

C48H71N7O5 — CID 70681712

IUPAC(3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)[C@@H](CC1CCCCC1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CC1CCCCC1)N(C)C)C(N)=O
InChIInChI=1S/C48H71N7O5/c1-52(2)42(27-33-17-7-5-8-18-33)47(59)54-31-37-23-13-11-21-35(37)29-40(54)45(57)50-26-16-15-25-39(44(49)56)51-46(58)41-30-36-22-12-14-24-38(36)32-55(41)48(60)43(53(3)4)28-34-19-9-6-10-20-34/h11-14,21-24,33-34,39-43H,5-10,15-20,25-32H2,1-4H3,(H2,49,56)(H,50,57)(H,51,58)/t39-,40-,41-,42-,43-/m0/s1
InChIKeyLCJDQJGTFRIYIM-ZSDKEGLESA-N
MW826.14 g/mol
LogP4.95
Rot. Bonds17

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

(3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 70681712) has the molecular formula C48H71N7O5 and a molecular weight of 826.14 g/mol. Its IUPAC name is (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID70681712
Molecular FormulaC48H71N7O5
Molecular Weight826.14 g/mol
Exact Mass825.55
IUPAC Name(3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)[C@@H](CC1CCCCC1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CC1CCCCC1)N(C)C)C(N)=O
InChIInChI=1S/C48H71N7O5/c1-52(2)42(27-33-17-7-5-8-18-33)47(59)54-31-37-23-13-11-21-35(37)29-40(54)45(57)50-26-16-15-25-39(44(49)56)51-46(58)41-30-36-22-12-14-24-38(36)32-55(41)48(60)43(53(3)4)28-34-19-9-6-10-20-34/h11-14,21-24,33-34,39-43H,5-10,15-20,25-32H2,1-4H3,(H2,49,56)(H,50,57)(H,51,58)/t39-,40-,41-,42-,43-/m0/s1
InChIKeyLCJDQJGTFRIYIM-ZSDKEGLESA-N
XLogP4.95
TPSA148.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500826.14
LogP ≤ 54.95
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-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2S)-3-cyclohexyl-2-(dimethylamino)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-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 70681712) is (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN(C)[C@@H](CC1CCCCC1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CC1CCCCC1)N(C)C)C(N)=O.
What is the InChIKey of (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is LCJDQJGTFRIYIM-ZSDKEGLESA-N. The full InChI is InChI=1S/C48H71N7O5/c1-52(2)42(27-33-17-7-5-8-18-33)47(59)54-31-37-23-13-11-21-35(37)29-40(54)45(57)50-26-16-15-25-39(44(49)56)51-46(58)41-30-36-22-12-14-24-38(36)32-55(41)48(60)43(53(3)4)28-34-19-9-6-10-20-34/h11-14,21-24,33-34,39-43H,5-10,15-20,25-32H2,1-4H3,(H2,49,56)(H,50,57)(H,51,58)/t39-,40-,41-,42-,43-/m0/s1.
What are the key properties of (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 826.14 g/mol, XLogP of 4.95, 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-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(2S)-3-cyclohexyl-2-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 70681712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).