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

C30H42N4O3S — CID 90087693

IUPACN-[(2S)-4-methyl-1-[methyl(oxan-4-yl)amino]-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)N(C)C3CCOCC3)ccc21
InChIInChI=1S/C30H42N4O3S/c1-6-22(7-2)34-27-11-10-21(18-25(27)31-28(34)19-24-9-8-16-38-24)29(35)32-26(17-20(3)4)30(36)33(5)23-12-14-37-15-13-23/h8-11,16,18,20,22-23,26H,6-7,12-15,17,19H2,1-5H3,(H,32,35)/t26-/m0/s1
InChIKeyMHTGHVUXWDZGJE-SANMLTNESA-N
MW538.76 g/mol
LogP5.83
Rot. Bonds11

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

N-[(2S)-4-methyl-1-[methyl(oxan-4-yl)amino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 90087693) has the molecular formula C30H42N4O3S and a molecular weight of 538.76 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[methyl(oxan-4-yl)amino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-[methyl(oxan-4-yl)amino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID90087693
Molecular FormulaC30H42N4O3S
Molecular Weight538.76 g/mol
Exact Mass538.30
IUPAC NameN-[(2S)-4-methyl-1-[methyl(oxan-4-yl)amino]-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)N(C)C3CCOCC3)ccc21
InChIInChI=1S/C30H42N4O3S/c1-6-22(7-2)34-27-11-10-21(18-25(27)31-28(34)19-24-9-8-16-38-24)29(35)32-26(17-20(3)4)30(36)33(5)23-12-14-37-15-13-23/h8-11,16,18,20,22-23,26H,6-7,12-15,17,19H2,1-5H3,(H,32,35)/t26-/m0/s1
InChIKeyMHTGHVUXWDZGJE-SANMLTNESA-N
XLogP5.83
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-4-methyl-1-[methyl(oxan-4-yl)amino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-[methyl(oxan-4-yl)amino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-[methyl(oxan-4-yl)amino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 90087693) is N-[(2S)-4-methyl-1-[methyl(oxan-4-yl)amino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-[methyl(oxan-4-yl)amino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-[methyl(oxan-4-yl)amino]-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)N(C)C3CCOCC3)ccc21.
What is the InChIKey of N-[(2S)-4-methyl-1-[methyl(oxan-4-yl)amino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is MHTGHVUXWDZGJE-SANMLTNESA-N. The full InChI is InChI=1S/C30H42N4O3S/c1-6-22(7-2)34-27-11-10-21(18-25(27)31-28(34)19-24-9-8-16-38-24)29(35)32-26(17-20(3)4)30(36)33(5)23-12-14-37-15-13-23/h8-11,16,18,20,22-23,26H,6-7,12-15,17,19H2,1-5H3,(H,32,35)/t26-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-[methyl(oxan-4-yl)amino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[(2S)-4-methyl-1-[methyl(oxan-4-yl)amino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 538.76 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-[methyl(oxan-4-yl)amino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90087693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).