(2S)-N-(3,4-dimethoxyphenyl)-2-[[2-(4,7-dimethylbenzimidazol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide

C29H32N4O4 — CID 71595830

IUPAC(2S)-N-(3,4-dimethoxyphenyl)-2-[[2-(4,7-dimethylbenzimidazol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3c(C)ccc(C)c32)cc1OC
InChIInChI=1S/C29H32N4O4/c1-19-11-12-20(2)28-27(19)30-18-33(28)17-26(34)31-23(15-21-9-7-6-8-10-21)29(35)32(3)22-13-14-24(36-4)25(16-22)37-5/h6-14,16,18,23H,15,17H2,1-5H3,(H,31,34)/t23-/m0/s1
InChIKeyWRFFAPZVCBRIQN-QHCPKHFHSA-N
MW500.60 g/mol
LogP4.06
Rot. Bonds9

About (2S)-N-(3,4-dimethoxyphenyl)-2-[[2-(4,7-dimethylbenzimidazol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide

(2S)-N-(3,4-dimethoxyphenyl)-2-[[2-(4,7-dimethylbenzimidazol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 71595830) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is (2S)-N-(3,4-dimethoxyphenyl)-2-[[2-(4,7-dimethylbenzimidazol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dimethoxyphenyl)-2-[[2-(4,7-dimethylbenzimidazol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID71595830
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name(2S)-N-(3,4-dimethoxyphenyl)-2-[[2-(4,7-dimethylbenzimidazol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3c(C)ccc(C)c32)cc1OC
InChIInChI=1S/C29H32N4O4/c1-19-11-12-20(2)28-27(19)30-18-33(28)17-26(34)31-23(15-21-9-7-6-8-10-21)29(35)32(3)22-13-14-24(36-4)25(16-22)37-5/h6-14,16,18,23H,15,17H2,1-5H3,(H,31,34)/t23-/m0/s1
InChIKeyWRFFAPZVCBRIQN-QHCPKHFHSA-N
XLogP4.06
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-2-[[2-(4,7-dimethylbenzimidazol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-2-[[2-(4,7-dimethylbenzimidazol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 71595830) is (2S)-N-(3,4-dimethoxyphenyl)-2-[[2-(4,7-dimethylbenzimidazol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(3,4-dimethoxyphenyl)-2-[[2-(4,7-dimethylbenzimidazol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(3,4-dimethoxyphenyl)-2-[[2-(4,7-dimethylbenzimidazol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3c(C)ccc(C)c32)cc1OC.
What is the InChIKey of (2S)-N-(3,4-dimethoxyphenyl)-2-[[2-(4,7-dimethylbenzimidazol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is WRFFAPZVCBRIQN-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-19-11-12-20(2)28-27(19)30-18-33(28)17-26(34)31-23(15-21-9-7-6-8-10-21)29(35)32(3)22-13-14-24(36-4)25(16-22)37-5/h6-14,16,18,23H,15,17H2,1-5H3,(H,31,34)/t23-/m0/s1.
What are the key properties of (2S)-N-(3,4-dimethoxyphenyl)-2-[[2-(4,7-dimethylbenzimidazol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-N-(3,4-dimethoxyphenyl)-2-[[2-(4,7-dimethylbenzimidazol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 500.60 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dimethoxyphenyl)-2-[[2-(4,7-dimethylbenzimidazol-1-yl)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 71595830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).