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

C33H37N5O3 — CID 11584813

IUPAC(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC1CC1
InChIInChI=1S/C33H37N5O3/c1-20-13-25(39)14-21(2)26(20)16-27(34)33(41)38-19-24-8-4-3-7-23(24)15-30(38)32(40)35-17-31-36-28-9-5-6-10-29(28)37(31)18-22-11-12-22/h3-10,13-14,22,27,30,39H,11-12,15-19,34H2,1-2H3,(H,35,40)/t27-,30-/m0/s1
InChIKeyYDJKLKDDLXZINK-FIBWVYCGSA-N
MW551.69 g/mol
LogP3.91
Rot. Bonds8

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

(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11584813) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11584813
Molecular FormulaC33H37N5O3
Molecular Weight551.69 g/mol
Exact Mass551.29
IUPAC Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC1CC1
InChIInChI=1S/C33H37N5O3/c1-20-13-25(39)14-21(2)26(20)16-27(34)33(41)38-19-24-8-4-3-7-23(24)15-30(38)32(40)35-17-31-36-28-9-5-6-10-29(28)37(31)18-22-11-12-22/h3-10,13-14,22,27,30,39H,11-12,15-19,34H2,1-2H3,(H,35,40)/t27-,30-/m0/s1
InChIKeyYDJKLKDDLXZINK-FIBWVYCGSA-N
XLogP3.91
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11584813) is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-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-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC1CC1.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is YDJKLKDDLXZINK-FIBWVYCGSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-20-13-25(39)14-21(2)26(20)16-27(34)33(41)38-19-24-8-4-3-7-23(24)15-30(38)32(40)35-17-31-36-28-9-5-6-10-29(28)37(31)18-22-11-12-22/h3-10,13-14,22,27,30,39H,11-12,15-19,34H2,1-2H3,(H,35,40)/t27-,30-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 551.69 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11584813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).