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

C33H41N5O4 — CID 70689893

IUPAC(3S)-N-[(2S)-6-amino-1-anilino-1-oxohexan-2-yl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1
InChIInChI=1S/C33H41N5O4/c1-21-16-26(39)17-22(2)27(21)19-28(35)33(42)38-20-24-11-7-6-10-23(24)18-30(38)32(41)37-29(14-8-9-15-34)31(40)36-25-12-4-3-5-13-25/h3-7,10-13,16-17,28-30,39H,8-9,14-15,18-20,34-35H2,1-2H3,(H,36,40)(H,37,41)/t28-,29-,30-/m0/s1
InChIKeyRTMKKGXDPBYWCA-DTXPUJKBSA-N
MW571.72 g/mol
LogP3.08
Rot. Bonds11

About (3S)-N-[(2S)-6-amino-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-amino-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 70689893) has the molecular formula C33H41N5O4 and a molecular weight of 571.72 g/mol. Its IUPAC name is (3S)-N-[(2S)-6-amino-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-amino-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 CID70689893
Molecular FormulaC33H41N5O4
Molecular Weight571.72 g/mol
Exact Mass571.32
IUPAC Name(3S)-N-[(2S)-6-amino-1-anilino-1-oxohexan-2-yl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1
InChIInChI=1S/C33H41N5O4/c1-21-16-26(39)17-22(2)27(21)19-28(35)33(42)38-20-24-11-7-6-10-23(24)18-30(38)32(41)37-29(14-8-9-15-34)31(40)36-25-12-4-3-5-13-25/h3-7,10-13,16-17,28-30,39H,8-9,14-15,18-20,34-35H2,1-2H3,(H,36,40)(H,37,41)/t28-,29-,30-/m0/s1
InChIKeyRTMKKGXDPBYWCA-DTXPUJKBSA-N
XLogP3.08
TPSA150.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

Jdtic
CID 9956146
H-Dmt-Tic-Gly-NH-Bzl
CID 10864183
H-Dmt-Tic-Gly-NH-Ph
CID 11016572
H-Dmt-Tic-Glu-NH2
CID 11156202
H-2',6'-dimethyltyrosine-Tic-OH
CID 15384271
AT-076
CID 91938095
H-Dmt-Aba-Gly-NH-CH2-Ph
CID 11664525
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-3-phenyl-1-[4-(N-phenylpropanamido)piperidin-1-yl]propan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 23635042
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-3-phenyl-1-[4-(N-phenylpropanamido)piperidin-1-yl]propan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 24768397
H-Dmt-Tic-Asp-NH-Ph
CID 25033885
H-Dmt-Tic-D-Asp-NH-Ph
CID 25033945
H-Dmt-Tic-D-Asp-N(Me)-Ph
CID 25033947

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-6-amino-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-amino-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 70689893) is (3S)-N-[(2S)-6-amino-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-amino-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-amino-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 Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1.
What is the InChIKey of (3S)-N-[(2S)-6-amino-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 RTMKKGXDPBYWCA-DTXPUJKBSA-N. The full InChI is InChI=1S/C33H41N5O4/c1-21-16-26(39)17-22(2)27(21)19-28(35)33(42)38-20-24-11-7-6-10-23(24)18-30(38)32(41)37-29(14-8-9-15-34)31(40)36-25-12-4-3-5-13-25/h3-7,10-13,16-17,28-30,39H,8-9,14-15,18-20,34-35H2,1-2H3,(H,36,40)(H,37,41)/t28-,29-,30-/m0/s1.
What are the key properties of (3S)-N-[(2S)-6-amino-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-amino-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 571.72 g/mol, XLogP of 3.08, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-6-amino-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 70689893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).