2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetic acid

C31H33N5O5 — CID 10940664

IUPAC2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C31H33N5O5/c1-18-11-22(37)12-19(2)23(18)14-24(32)31(41)36-16-21-8-4-3-7-20(21)13-27(36)30(40)33-15-28-34-25-9-5-6-10-26(25)35(28)17-29(38)39/h3-12,24,27,37H,13-17,32H2,1-2H3,(H,33,40)(H,38,39)/t24-,27-/m0/s1
InChIKeyRVMCEJFTWDWACY-IGKIAQTJSA-N
MW555.64 g/mol
LogP2.58
Rot. Bonds8

About 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetic acid

2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetic acid (PubChem CID 10940664) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetic acid
PubChem CID10940664
Molecular FormulaC31H33N5O5
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Name2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetic acid
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C31H33N5O5/c1-18-11-22(37)12-19(2)23(18)14-24(32)31(41)36-16-21-8-4-3-7-20(21)13-27(36)30(40)33-15-28-34-25-9-5-6-10-26(25)35(28)17-29(38)39/h3-12,24,27,37H,13-17,32H2,1-2H3,(H,33,40)(H,38,39)/t24-,27-/m0/s1
InChIKeyRVMCEJFTWDWACY-IGKIAQTJSA-N
XLogP2.58
TPSA150.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetic acid 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 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetic acid (CID 10940664) is 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetic acid is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetic acid?
The InChIKey is RVMCEJFTWDWACY-IGKIAQTJSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-18-11-22(37)12-19(2)23(18)14-24(32)31(41)36-16-21-8-4-3-7-20(21)13-27(36)30(40)33-15-28-34-25-9-5-6-10-26(25)35(28)17-29(38)39/h3-12,24,27,37H,13-17,32H2,1-2H3,(H,33,40)(H,38,39)/t24-,27-/m0/s1.
What are the key properties of 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetic acid?
2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetic acid has a molecular weight of 555.64 g/mol, XLogP of 2.58, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 10940664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).