N-[(2S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C38H49N5O2S — CID 90087683

IUPACN-[(2S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N3CCC(N4CCc5ccccc5C4)CC3)ccc21
InChIInChI=1S/C38H49N5O2S/c1-5-30(6-2)43-35-14-13-28(23-33(35)39-36(43)24-32-12-9-21-46-32)37(44)40-34(22-26(3)4)38(45)41-19-16-31(17-20-41)42-18-15-27-10-7-8-11-29(27)25-42/h7-14,21,23,26,30-31,34H,5-6,15-20,22,24-25H2,1-4H3,(H,40,44)/t34-/m0/s1
InChIKeyHRKRGUBLYQGFSP-UMSFTDKQSA-N
MW639.91 g/mol
LogP7.24
Rot. Bonds11

About N-[(2S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[(2S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 90087683) has the molecular formula C38H49N5O2S and a molecular weight of 639.91 g/mol. Its IUPAC name is N-[(2S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID90087683
Molecular FormulaC38H49N5O2S
Molecular Weight639.91 g/mol
Exact Mass639.36
IUPAC NameN-[(2S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N3CCC(N4CCc5ccccc5C4)CC3)ccc21
InChIInChI=1S/C38H49N5O2S/c1-5-30(6-2)43-35-14-13-28(23-33(35)39-36(43)24-32-12-9-21-46-32)37(44)40-34(22-26(3)4)38(45)41-19-16-31(17-20-41)42-18-15-27-10-7-8-11-29(27)25-42/h7-14,21,23,26,30-31,34H,5-6,15-20,22,24-25H2,1-4H3,(H,40,44)/t34-/m0/s1
InChIKeyHRKRGUBLYQGFSP-UMSFTDKQSA-N
XLogP7.24
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.91
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 90087683) is N-[(2S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N3CCC(N4CCc5ccccc5C4)CC3)ccc21.
What is the InChIKey of N-[(2S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is HRKRGUBLYQGFSP-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H49N5O2S/c1-5-30(6-2)43-35-14-13-28(23-33(35)39-36(43)24-32-12-9-21-46-32)37(44)40-34(22-26(3)4)38(45)41-19-16-31(17-20-41)42-18-15-27-10-7-8-11-29(27)25-42/h7-14,21,23,26,30-31,34H,5-6,15-20,22,24-25H2,1-4H3,(H,40,44)/t34-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[(2S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 639.91 g/mol, XLogP of 7.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90087683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).