N-[(2S)-1-[[4-(dimethylamino)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C33H43N5O2S — CID 90087582

IUPACN-[(2S)-1-[[4-(dimethylamino)phenyl]methylamino]-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)NCc3ccc(N(C)C)cc3)ccc21
InChIInChI=1S/C33H43N5O2S/c1-7-25(8-2)38-30-16-13-24(19-28(30)35-31(38)20-27-10-9-17-41-27)32(39)36-29(18-22(3)4)33(40)34-21-23-11-14-26(15-12-23)37(5)6/h9-17,19,22,25,29H,7-8,18,20-21H2,1-6H3,(H,34,40)(H,36,39)/t29-/m0/s1
InChIKeyJJJRMMVKHWTQIL-LJAQVGFWSA-N
MW573.81 g/mol
LogP6.58
Rot. Bonds13

About N-[(2S)-1-[[4-(dimethylamino)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[(2S)-1-[[4-(dimethylamino)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 90087582) has the molecular formula C33H43N5O2S and a molecular weight of 573.81 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(dimethylamino)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[4-(dimethylamino)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID90087582
Molecular FormulaC33H43N5O2S
Molecular Weight573.81 g/mol
Exact Mass573.31
IUPAC NameN-[(2S)-1-[[4-(dimethylamino)phenyl]methylamino]-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)NCc3ccc(N(C)C)cc3)ccc21
InChIInChI=1S/C33H43N5O2S/c1-7-25(8-2)38-30-16-13-24(19-28(30)35-31(38)20-27-10-9-17-41-27)32(39)36-29(18-22(3)4)33(40)34-21-23-11-14-26(15-12-23)37(5)6/h9-17,19,22,25,29H,7-8,18,20-21H2,1-6H3,(H,34,40)(H,36,39)/t29-/m0/s1
InChIKeyJJJRMMVKHWTQIL-LJAQVGFWSA-N
XLogP6.58
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.81
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-(dimethylamino)phenyl]methylamino]-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-(dimethylamino)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 90087582) is N-[(2S)-1-[[4-(dimethylamino)phenyl]methylamino]-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-(dimethylamino)phenyl]methylamino]-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-(dimethylamino)phenyl]methylamino]-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)NCc3ccc(N(C)C)cc3)ccc21.
What is the InChIKey of N-[(2S)-1-[[4-(dimethylamino)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is JJJRMMVKHWTQIL-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H43N5O2S/c1-7-25(8-2)38-30-16-13-24(19-28(30)35-31(38)20-27-10-9-17-41-27)32(39)36-29(18-22(3)4)33(40)34-21-23-11-14-26(15-12-23)37(5)6/h9-17,19,22,25,29H,7-8,18,20-21H2,1-6H3,(H,34,40)(H,36,39)/t29-/m0/s1.
What are the key properties of N-[(2S)-1-[[4-(dimethylamino)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[(2S)-1-[[4-(dimethylamino)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 573.81 g/mol, XLogP of 6.58, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[4-(dimethylamino)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90087582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).