(3S)-N-[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C35H43N5O5 — CID 70689892

IUPAC(3S)-N-[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)Nc1ccccc1
InChIInChI=1S/C35H43N5O5/c1-22-17-28(42)18-23(2)29(22)20-30(36)35(45)40-21-26-12-8-7-11-25(26)19-32(40)34(44)39-31(15-9-10-16-37-24(3)41)33(43)38-27-13-5-4-6-14-27/h4-8,11-14,17-18,30-32,42H,9-10,15-16,19-21,36H2,1-3H3,(H,37,41)(H,38,43)(H,39,44)/t30-,31-,32-/m0/s1
InChIKeyVCTWEJIUVCJXEY-CPCREDONSA-N
MW613.76 g/mol
LogP3.26
Rot. Bonds12

About (3S)-N-[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 70689892) has the molecular formula C35H43N5O5 and a molecular weight of 613.76 g/mol. Its IUPAC name is (3S)-N-[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID70689892
Molecular FormulaC35H43N5O5
Molecular Weight613.76 g/mol
Exact Mass613.33
IUPAC Name(3S)-N-[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)Nc1ccccc1
InChIInChI=1S/C35H43N5O5/c1-22-17-28(42)18-23(2)29(22)20-30(36)35(45)40-21-26-12-8-7-11-25(26)19-32(40)34(44)39-31(15-9-10-16-37-24(3)41)33(43)38-27-13-5-4-6-14-27/h4-8,11-14,17-18,30-32,42H,9-10,15-16,19-21,36H2,1-3H3,(H,37,41)(H,38,43)(H,39,44)/t30-,31-,32-/m0/s1
InChIKeyVCTWEJIUVCJXEY-CPCREDONSA-N
XLogP3.26
TPSA153.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.76
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 70689892) is (3S)-N-[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)Nc1ccccc1.
What is the InChIKey of (3S)-N-[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VCTWEJIUVCJXEY-CPCREDONSA-N. The full InChI is InChI=1S/C35H43N5O5/c1-22-17-28(42)18-23(2)29(22)20-30(36)35(45)40-21-26-12-8-7-11-25(26)19-32(40)34(44)39-31(15-9-10-16-37-24(3)41)33(43)38-27-13-5-4-6-14-27/h4-8,11-14,17-18,30-32,42H,9-10,15-16,19-21,36H2,1-3H3,(H,37,41)(H,38,43)(H,39,44)/t30-,31-,32-/m0/s1.
What are the key properties of (3S)-N-[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 613.76 g/mol, XLogP of 3.26, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 70689892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).