2-[[2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3H-benzimidazole-5-carbonyl]amino]-3-anilinopropanoic acid;propan-2-one

C26H29N5O4 — CID 142034895

IUPAC2-[[2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3H-benzimidazole-5-carbonyl]amino]-3-anilinopropanoic acid;propan-2-one
SMILESC=C/C=C(\C=C/N)c1nc2ccc(C(=O)NC(CNc3ccccc3)C(=O)O)cc2[nH]1.CC(C)=O
InChIInChI=1S/C23H23N5O3.C3H6O/c1-2-6-15(11-12-24)21-26-18-10-9-16(13-19(18)27-21)22(29)28-20(23(30)31)14-25-17-7-4-3-5-8-17;1-3(2)4/h2-13,20,25H,1,14,24H2,(H,26,27)(H,28,29)(H,30,31);1-2H3/b12-11-,15-6+;
InChIKeyMQHQVNUHHJLFMS-RXFOZGCTSA-N
MW475.55 g/mol
LogP3.50
Rot. Bonds9

About 2-[[2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3H-benzimidazole-5-carbonyl]amino]-3-anilinopropanoic acid;propan-2-one

2-[[2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3H-benzimidazole-5-carbonyl]amino]-3-anilinopropanoic acid;propan-2-one (PubChem CID 142034895) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[[2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3H-benzimidazole-5-carbonyl]amino]-3-anilinopropanoic acid;propan-2-one.

Molecular Properties

Compound Name2-[[2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3H-benzimidazole-5-carbonyl]amino]-3-anilinopropanoic acid;propan-2-one
PubChem CID142034895
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name2-[[2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3H-benzimidazole-5-carbonyl]amino]-3-anilinopropanoic acid;propan-2-one
SMILESC=C/C=C(\C=C/N)c1nc2ccc(C(=O)NC(CNc3ccccc3)C(=O)O)cc2[nH]1.CC(C)=O
InChIInChI=1S/C23H23N5O3.C3H6O/c1-2-6-15(11-12-24)21-26-18-10-9-16(13-19(18)27-21)22(29)28-20(23(30)31)14-25-17-7-4-3-5-8-17;1-3(2)4/h2-13,20,25H,1,14,24H2,(H,26,27)(H,28,29)(H,30,31);1-2H3/b12-11-,15-6+;
InChIKeyMQHQVNUHHJLFMS-RXFOZGCTSA-N
XLogP3.50
TPSA150.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3H-benzimidazole-5-carbonyl]amino]-3-anilinopropanoic acid;propan-2-one?
The IUPAC name of 2-[[2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3H-benzimidazole-5-carbonyl]amino]-3-anilinopropanoic acid;propan-2-one (CID 142034895) is 2-[[2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3H-benzimidazole-5-carbonyl]amino]-3-anilinopropanoic acid;propan-2-one.
What is the SMILES notation for 2-[[2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3H-benzimidazole-5-carbonyl]amino]-3-anilinopropanoic acid;propan-2-one?
The canonical SMILES for 2-[[2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3H-benzimidazole-5-carbonyl]amino]-3-anilinopropanoic acid;propan-2-one is C=C/C=C(\C=C/N)c1nc2ccc(C(=O)NC(CNc3ccccc3)C(=O)O)cc2[nH]1.CC(C)=O.
What is the InChIKey of 2-[[2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3H-benzimidazole-5-carbonyl]amino]-3-anilinopropanoic acid;propan-2-one?
The InChIKey is MQHQVNUHHJLFMS-RXFOZGCTSA-N. The full InChI is InChI=1S/C23H23N5O3.C3H6O/c1-2-6-15(11-12-24)21-26-18-10-9-16(13-19(18)27-21)22(29)28-20(23(30)31)14-25-17-7-4-3-5-8-17;1-3(2)4/h2-13,20,25H,1,14,24H2,(H,26,27)(H,28,29)(H,30,31);1-2H3/b12-11-,15-6+;.
What are the key properties of 2-[[2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3H-benzimidazole-5-carbonyl]amino]-3-anilinopropanoic acid;propan-2-one?
2-[[2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3H-benzimidazole-5-carbonyl]amino]-3-anilinopropanoic acid;propan-2-one has a molecular weight of 475.55 g/mol, XLogP of 3.50, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-3H-benzimidazole-5-carbonyl]amino]-3-anilinopropanoic acid;propan-2-one is sourced from PubChem (CID 142034895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).