N-[1-[[(2R)-1-[(E)-2-cyano-4-hydroxybut-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(cyclopropylmethylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

C30H31N7O4S — CID 134386678

IUPACN-[1-[[(2R)-1-[(E)-2-cyano-4-hydroxybut-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(cyclopropylmethylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESN#C/C(=C\CO)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(-c3cnco3)s2)nc2cc(CNCC3CC3)ccc21
InChIInChI=1S/C30H31N7O4S/c31-13-21(9-11-38)29(40)36-10-1-2-22(36)17-37-24-6-5-20(15-32-14-19-3-4-19)12-23(24)34-30(37)35-28(39)27-8-7-26(42-27)25-16-33-18-41-25/h5-9,12,16,18-19,22,32,38H,1-4,10-11,14-15,17H2,(H,34,35,39)/b21-9+/t22-/m1/s1
InChIKeyBJZQANVGLZBGBJ-AXWCNCOOSA-N
MW585.69 g/mol
LogP3.94
Rot. Bonds11

About N-[1-[[(2R)-1-[(E)-2-cyano-4-hydroxybut-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(cyclopropylmethylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[1-[[(2R)-1-[(E)-2-cyano-4-hydroxybut-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(cyclopropylmethylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 134386678) has the molecular formula C30H31N7O4S and a molecular weight of 585.69 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[(E)-2-cyano-4-hydroxybut-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(cyclopropylmethylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-[(E)-2-cyano-4-hydroxybut-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(cyclopropylmethylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
PubChem CID134386678
Molecular FormulaC30H31N7O4S
Molecular Weight585.69 g/mol
Exact Mass585.22
IUPAC NameN-[1-[[(2R)-1-[(E)-2-cyano-4-hydroxybut-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(cyclopropylmethylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESN#C/C(=C\CO)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(-c3cnco3)s2)nc2cc(CNCC3CC3)ccc21
InChIInChI=1S/C30H31N7O4S/c31-13-21(9-11-38)29(40)36-10-1-2-22(36)17-37-24-6-5-20(15-32-14-19-3-4-19)12-23(24)34-30(37)35-28(39)27-8-7-26(42-27)25-16-33-18-41-25/h5-9,12,16,18-19,22,32,38H,1-4,10-11,14-15,17H2,(H,34,35,39)/b21-9+/t22-/m1/s1
InChIKeyBJZQANVGLZBGBJ-AXWCNCOOSA-N
XLogP3.94
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.69
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-[(E)-2-cyano-4-hydroxybut-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(cyclopropylmethylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-[(E)-2-cyano-4-hydroxybut-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(cyclopropylmethylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 134386678) is N-[1-[[(2R)-1-[(E)-2-cyano-4-hydroxybut-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(cyclopropylmethylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-[(E)-2-cyano-4-hydroxybut-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(cyclopropylmethylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-[(E)-2-cyano-4-hydroxybut-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(cyclopropylmethylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is N#C/C(=C\CO)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(-c3cnco3)s2)nc2cc(CNCC3CC3)ccc21.
What is the InChIKey of N-[1-[[(2R)-1-[(E)-2-cyano-4-hydroxybut-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(cyclopropylmethylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The InChIKey is BJZQANVGLZBGBJ-AXWCNCOOSA-N. The full InChI is InChI=1S/C30H31N7O4S/c31-13-21(9-11-38)29(40)36-10-1-2-22(36)17-37-24-6-5-20(15-32-14-19-3-4-19)12-23(24)34-30(37)35-28(39)27-8-7-26(42-27)25-16-33-18-41-25/h5-9,12,16,18-19,22,32,38H,1-4,10-11,14-15,17H2,(H,34,35,39)/b21-9+/t22-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-[(E)-2-cyano-4-hydroxybut-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(cyclopropylmethylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
N-[1-[[(2R)-1-[(E)-2-cyano-4-hydroxybut-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(cyclopropylmethylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 585.69 g/mol, XLogP of 3.94, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-[(E)-2-cyano-4-hydroxybut-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(cyclopropylmethylamino)methyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 134386678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).