1-[[(2R)-2-[[(2R)-2-[3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoylamino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoyl]amino]cyclohexane-1-carboxamide

C43H53N9O6 — CID 89006041

IUPAC1-[[(2R)-2-[[(2R)-2-[3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoylamino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoyl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)C1(NC(=O)[C@@H](CCCC=O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)CCc2ccc(Nc3nc4ccccc4[nH]3)cc2)CCCCC1
InChIInChI=1S/C43H53N9O6/c44-41(58)43(24-6-1-7-25-43)52-40(57)36(15-5-9-28-53)49-39(56)35(14-4-8-27-46-37(54)22-19-31-11-10-26-45-29-31)48-38(55)23-18-30-16-20-32(21-17-30)47-42-50-33-12-2-3-13-34(33)51-42/h2-3,10-13,16-17,19-22,26,28-29,35-36H,1,4-9,14-15,18,23-25,27H2,(H2,44,58)(H,46,54)(H,48,55)(H,49,56)(H,52,57)(H2,47,50,51)/b22-19+/t35-,36-/m1/s1
InChIKeyRCSXGAHXZNPPDP-NKSSIRCUSA-N
MW791.95 g/mol
LogP4.28
Rot. Bonds22

About 1-[[(2R)-2-[[(2R)-2-[3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoylamino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoyl]amino]cyclohexane-1-carboxamide

1-[[(2R)-2-[[(2R)-2-[3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoylamino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoyl]amino]cyclohexane-1-carboxamide (PubChem CID 89006041) has the molecular formula C43H53N9O6 and a molecular weight of 791.95 g/mol. Its IUPAC name is 1-[[(2R)-2-[[(2R)-2-[3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoylamino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[(2R)-2-[[(2R)-2-[3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoylamino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoyl]amino]cyclohexane-1-carboxamide
PubChem CID89006041
Molecular FormulaC43H53N9O6
Molecular Weight791.95 g/mol
Exact Mass791.41
IUPAC Name1-[[(2R)-2-[[(2R)-2-[3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoylamino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoyl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)C1(NC(=O)[C@@H](CCCC=O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)CCc2ccc(Nc3nc4ccccc4[nH]3)cc2)CCCCC1
InChIInChI=1S/C43H53N9O6/c44-41(58)43(24-6-1-7-25-43)52-40(57)36(15-5-9-28-53)49-39(56)35(14-4-8-27-46-37(54)22-19-31-11-10-26-45-29-31)48-38(55)23-18-30-16-20-32(21-17-30)47-42-50-33-12-2-3-13-34(33)51-42/h2-3,10-13,16-17,19-22,26,28-29,35-36H,1,4-9,14-15,18,23-25,27H2,(H2,44,58)(H,46,54)(H,48,55)(H,49,56)(H,52,57)(H2,47,50,51)/b22-19+/t35-,36-/m1/s1
InChIKeyRCSXGAHXZNPPDP-NKSSIRCUSA-N
XLogP4.28
TPSA230.16 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.95
LogP ≤ 54.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[[(2R)-2-[[(2R)-2-[3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoylamino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoyl]amino]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-[[(2R)-2-[3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoylamino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of 1-[[(2R)-2-[[(2R)-2-[3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoylamino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoyl]amino]cyclohexane-1-carboxamide (CID 89006041) is 1-[[(2R)-2-[[(2R)-2-[3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoylamino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[(2R)-2-[[(2R)-2-[3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoylamino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[(2R)-2-[[(2R)-2-[3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoylamino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoyl]amino]cyclohexane-1-carboxamide is NC(=O)C1(NC(=O)[C@@H](CCCC=O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)CCc2ccc(Nc3nc4ccccc4[nH]3)cc2)CCCCC1.
What is the InChIKey of 1-[[(2R)-2-[[(2R)-2-[3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoylamino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoyl]amino]cyclohexane-1-carboxamide?
The InChIKey is RCSXGAHXZNPPDP-NKSSIRCUSA-N. The full InChI is InChI=1S/C43H53N9O6/c44-41(58)43(24-6-1-7-25-43)52-40(57)36(15-5-9-28-53)49-39(56)35(14-4-8-27-46-37(54)22-19-31-11-10-26-45-29-31)48-38(55)23-18-30-16-20-32(21-17-30)47-42-50-33-12-2-3-13-34(33)51-42/h2-3,10-13,16-17,19-22,26,28-29,35-36H,1,4-9,14-15,18,23-25,27H2,(H2,44,58)(H,46,54)(H,48,55)(H,49,56)(H,52,57)(H2,47,50,51)/b22-19+/t35-,36-/m1/s1.
What are the key properties of 1-[[(2R)-2-[[(2R)-2-[3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoylamino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoyl]amino]cyclohexane-1-carboxamide?
1-[[(2R)-2-[[(2R)-2-[3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoylamino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoyl]amino]cyclohexane-1-carboxamide has a molecular weight of 791.95 g/mol, XLogP of 4.28, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-[[(2R)-2-[3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoylamino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 89006041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).