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

C29H31N5O3 — CID 10345770

IUPAC(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)29(37)34-16-20-8-4-3-7-19(20)13-26(34)28(36)31-15-27-32-24-9-5-6-10-25(24)33-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,36)(H,32,33)/t23-,26-/m0/s1
InChIKeyXRZTZWCPHAJWJQ-OZXSUGGESA-N
MW497.60 g/mol
LogP3.03
Rot. Bonds6

About (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10345770) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10345770
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)29(37)34-16-20-8-4-3-7-19(20)13-26(34)28(36)31-15-27-32-24-9-5-6-10-25(24)33-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,36)(H,32,33)/t23-,26-/m0/s1
InChIKeyXRZTZWCPHAJWJQ-OZXSUGGESA-N
XLogP3.03
TPSA124.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Related Compounds

Ufp-512
CID 10918703
2-[3-(5-carbamimidoyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-5-{5-[(carbamoylamino)methyl]-2-hydroxyphenyl}-4-oxocyclohexa-1,5-dien-1-yl]butanedioic acid
CID 135450157
H-Dmt-Tic-NH-(S)CH(CH2-COOH)-Bid(N1-Me)
CID 25033949
H-Dmt-Tic-NH-(R)CH(CH2-COOH)-Bid
CID 25033951
H-Dmt-Tic-NH-(R)CH(CH2-COOH)-Bid(N1-Me)
CID 25034016
H-Dmt-Tic-NH-CH2-Imid
CID 44451610
H-Dmt-Tic-NH-CH2-ImidPh
CID 44451637
H-Dmt-Tic-NH-CH2-Indl
CID 44451665
({3-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl}methyl)urea
CID 135528873
(S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propan-1-one
CID 9909946
2-Amino-3-(4-hydroxy-phenyl)-1-[3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-propan-1-one
CID 9932852
(S)-2-amino-3-(4-hydroxyphenyl)-1-((S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propan-1-one
CID 11213149

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10345770) is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XRZTZWCPHAJWJQ-OZXSUGGESA-N. The full InChI is InChI=1S/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)29(37)34-16-20-8-4-3-7-19(20)13-26(34)28(36)31-15-27-32-24-9-5-6-10-25(24)33-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,36)(H,32,33)/t23-,26-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10345770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).