2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid

C16H17N5O3 — CID 108845641

IUPAC2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C(C#N)=C\Nc1ccc2nc[nH]c2c1)C(=O)O
InChIInChI=1S/C16H17N5O3/c1-9(2)14(16(23)24)21-15(22)10(6-17)7-18-11-3-4-12-13(5-11)20-8-19-12/h3-5,7-9,14,18H,1-2H3,(H,19,20)(H,21,22)(H,23,24)/b10-7-
InChIKeyIMPQBCPNKHCHOC-YFHOEESVSA-N
MW327.34 g/mol
LogP1.61
Rot. Bonds6

About 2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid

2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 108845641) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID108845641
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C(C#N)=C\Nc1ccc2nc[nH]c2c1)C(=O)O
InChIInChI=1S/C16H17N5O3/c1-9(2)14(16(23)24)21-15(22)10(6-17)7-18-11-3-4-12-13(5-11)20-8-19-12/h3-5,7-9,14,18H,1-2H3,(H,19,20)(H,21,22)(H,23,24)/b10-7-
InChIKeyIMPQBCPNKHCHOC-YFHOEESVSA-N
XLogP1.61
TPSA130.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate
CID 14245676
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide
CID 108820379
2-[[(Z)-2-cyano-3-(4-methoxycarbonylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845629
(Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide
CID 108859662
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843034
(Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823736
2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile
CID 14245677
2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid
CID 24700991
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850863
2-[[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845440
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845728
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864075

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid (CID 108845641) is 2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)/C(C#N)=C\Nc1ccc2nc[nH]c2c1)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is IMPQBCPNKHCHOC-YFHOEESVSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-9(2)14(16(23)24)21-15(22)10(6-17)7-18-11-3-4-12-13(5-11)20-8-19-12/h3-5,7-9,14,18H,1-2H3,(H,19,20)(H,21,22)(H,23,24)/b10-7-.
What are the key properties of 2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 327.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108845641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).