(2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C30H40N4O4S — CID 90083859

IUPAC(2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C[C@H](NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C(CC)CC)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C30H40N4O4S/c1-5-19(4)16-24(29(36)33-14-8-11-26(33)30(37)38)32-28(35)20-12-13-25-23(17-20)31-27(18-22-10-9-15-39-22)34(25)21(6-2)7-3/h9-10,12-13,15,17,19,21,24,26H,5-8,11,14,16,18H2,1-4H3,(H,32,35)(H,37,38)/t19?,24-,26-/m0/s1
InChIKeyOCHBGEXNRAYSTN-HFKVKABFSA-N
MW552.74 g/mol
LogP5.66
Rot. Bonds12

About (2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 90083859) has the molecular formula C30H40N4O4S and a molecular weight of 552.74 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID90083859
Molecular FormulaC30H40N4O4S
Molecular Weight552.74 g/mol
Exact Mass552.28
IUPAC Name(2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C[C@H](NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C(CC)CC)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C30H40N4O4S/c1-5-19(4)16-24(29(36)33-14-8-11-26(33)30(37)38)32-28(35)20-12-13-25-23(17-20)31-27(18-22-10-9-15-39-22)34(25)21(6-2)7-3/h9-10,12-13,15,17,19,21,24,26H,5-8,11,14,16,18H2,1-4H3,(H,32,35)(H,37,38)/t19?,24-,26-/m0/s1
InChIKeyOCHBGEXNRAYSTN-HFKVKABFSA-N
XLogP5.66
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 90083859) is (2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C[C@H](NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C(CC)CC)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OCHBGEXNRAYSTN-HFKVKABFSA-N. The full InChI is InChI=1S/C30H40N4O4S/c1-5-19(4)16-24(29(36)33-14-8-11-26(33)30(37)38)32-28(35)20-12-13-25-23(17-20)31-27(18-22-10-9-15-39-22)34(25)21(6-2)7-3/h9-10,12-13,15,17,19,21,24,26H,5-8,11,14,16,18H2,1-4H3,(H,32,35)(H,37,38)/t19?,24-,26-/m0/s1.
What are the key properties of (2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 552.74 g/mol, XLogP of 5.66, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90083859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).