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

C48H55N7O5 — CID 70688092

IUPAC(3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN1Cc2ccccc2C[C@H]1C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1Cc2ccccc2CN1C)C(N)=O
InChIInChI=1S/C48H55N7O5/c1-52-27-35-17-7-3-15-33(35)25-42(52)47(59)54-29-37-19-9-5-13-31(37)23-40(54)45(57)50-22-12-11-21-39(44(49)56)51-46(58)41-24-32-14-6-10-20-38(32)30-55(41)48(60)43-26-34-16-4-8-18-36(34)28-53(43)2/h3-10,13-20,39-43H,11-12,21-30H2,1-2H3,(H2,49,56)(H,50,57)(H,51,58)/t39-,40-,41-,42-,43-/m0/s1
InChIKeyWKMHQWNMPUFEKO-ZSDKEGLESA-N
MW810.01 g/mol
LogP3.26
Rot. Bonds11

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

(3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 70688092) has the molecular formula C48H55N7O5 and a molecular weight of 810.01 g/mol. Its IUPAC name is (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID70688092
Molecular FormulaC48H55N7O5
Molecular Weight810.01 g/mol
Exact Mass809.43
IUPAC Name(3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN1Cc2ccccc2C[C@H]1C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1Cc2ccccc2CN1C)C(N)=O
InChIInChI=1S/C48H55N7O5/c1-52-27-35-17-7-3-15-33(35)25-42(52)47(59)54-29-37-19-9-5-13-31(37)23-40(54)45(57)50-22-12-11-21-39(44(49)56)51-46(58)41-24-32-14-6-10-20-38(32)30-55(41)48(60)43-26-34-16-4-8-18-36(34)28-53(43)2/h3-10,13-20,39-43H,11-12,21-30H2,1-2H3,(H2,49,56)(H,50,57)(H,51,58)/t39-,40-,41-,42-,43-/m0/s1
InChIKeyWKMHQWNMPUFEKO-ZSDKEGLESA-N
XLogP3.26
TPSA148.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500810.01
LogP ≤ 53.26
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-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-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-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 70688092) is (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN1Cc2ccccc2C[C@H]1C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1Cc2ccccc2CN1C)C(N)=O.
What is the InChIKey of (3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WKMHQWNMPUFEKO-ZSDKEGLESA-N. The full InChI is InChI=1S/C48H55N7O5/c1-52-27-35-17-7-3-15-33(35)25-42(52)47(59)54-29-37-19-9-5-13-31(37)23-40(54)45(57)50-22-12-11-21-39(44(49)56)51-46(58)41-24-32-14-6-10-20-38(32)30-55(41)48(60)43-26-34-16-4-8-18-36(34)28-53(43)2/h3-10,13-20,39-43H,11-12,21-30H2,1-2H3,(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-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[(5S)-6-amino-5-[[(3S)-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 810.01 g/mol, XLogP of 3.26, 11 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-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-6-oxohexyl]-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 70688092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).