H-Dmt-Tic-Gly-N(Me)-Ph

C30H34N4O4 — CID 25034012

IUPAC(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(N-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NCC(=O)N(C)C4=CC=CC=C4)N)C)O
InChIInChI=1S/C30H34N4O4/c1-19-13-24(35)14-20(2)25(19)16-26(31)30(38)34-18-22-10-8-7-9-21(22)15-27(34)29(37)32-17-28(36)33(3)23-11-5-4-6-12-23/h4-14,26-27,35H,15-18,31H2,1-3H3,(H,32,37)/t26-,27-/m0/s1
InChIKeyCADRNJIFUDEZBB-SVBPBHIXSA-N
MW514.60 g/mol
LogP3.20
Rot. Bonds7

About H-Dmt-Tic-Gly-N(Me)-Ph

H-Dmt-Tic-Gly-N(Me)-Ph (PubChem CID 25034012) has the molecular formula C30H34N4O4 and a molecular weight of 514.60 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(N-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameH-Dmt-Tic-Gly-N(Me)-Ph
PubChem CID25034012
Molecular FormulaC30H34N4O4
Molecular Weight514.60 g/mol
Exact Mass514.26
IUPAC Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(N-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NCC(=O)N(C)C4=CC=CC=C4)N)C)O
InChIInChI=1S/C30H34N4O4/c1-19-13-24(35)14-20(2)25(19)16-26(31)30(38)34-18-22-10-8-7-9-21(22)15-27(34)29(37)32-17-28(36)33(3)23-11-5-4-6-12-23/h4-14,26-27,35H,15-18,31H2,1-3H3,(H,32,37)/t26-,27-/m0/s1
InChIKeyCADRNJIFUDEZBB-SVBPBHIXSA-N
XLogP3.20
TPSA116.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity819

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze H-Dmt-Tic-Gly-N(Me)-Ph with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of H-Dmt-Tic-Gly-N(Me)-Ph?
The IUPAC name of H-Dmt-Tic-Gly-N(Me)-Ph (CID 25034012) is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(N-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for H-Dmt-Tic-Gly-N(Me)-Ph?
The canonical SMILES for H-Dmt-Tic-Gly-N(Me)-Ph is CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NCC(=O)N(C)C4=CC=CC=C4)N)C)O.
What is the InChIKey of H-Dmt-Tic-Gly-N(Me)-Ph?
The InChIKey is CADRNJIFUDEZBB-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-19-13-24(35)14-20(2)25(19)16-26(31)30(38)34-18-22-10-8-7-9-21(22)15-27(34)29(37)32-17-28(36)33(3)23-11-5-4-6-12-23/h4-14,26-27,35H,15-18,31H2,1-3H3,(H,32,37)/t26-,27-/m0/s1.
What are the key properties of H-Dmt-Tic-Gly-N(Me)-Ph?
H-Dmt-Tic-Gly-N(Me)-Ph has a molecular weight of 514.60 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for H-Dmt-Tic-Gly-N(Me)-Ph is sourced from PubChem (CID 25034012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).