2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C40H43N9O8S — CID 85067565

IUPAC2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C(=O)N(CCCCCCNC(=O)c3ccc(NN=Cc4ccccc4S(=O)(=O)O)nc3)Cc3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O
InChIInChI=1S/C40H43N9O8S/c1-48-24-29-20-26(14-16-30(29)44-33(40(48)54)21-37(50)51)39(53)49(25-36-45-31-11-5-6-12-32(31)46-36)19-9-3-2-8-18-41-38(52)28-15-17-35(42-22-28)47-43-23-27-10-4-7-13-34(27)58(55,56)57/h4-7,10-17,20,22-23,33,44H,2-3,8-9,18-19,21,24-25H2,1H3,(H,41,52)(H,42,47)(H,45,46)(H,50,51)(H,55,56,57)
InChIKeyZRYIGTWLEFUXCY-UHFFFAOYSA-N
MW809.91 g/mol
LogP4.51
Rot. Bonds17

About 2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 85067565) has the molecular formula C40H43N9O8S and a molecular weight of 809.91 g/mol. Its IUPAC name is 2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID85067565
Molecular FormulaC40H43N9O8S
Molecular Weight809.91 g/mol
Exact Mass809.30
IUPAC Name2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C(=O)N(CCCCCCNC(=O)c3ccc(NN=Cc4ccccc4S(=O)(=O)O)nc3)Cc3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O
InChIInChI=1S/C40H43N9O8S/c1-48-24-29-20-26(14-16-30(29)44-33(40(48)54)21-37(50)51)39(53)49(25-36-45-31-11-5-6-12-32(31)46-36)19-9-3-2-8-18-41-38(52)28-15-17-35(42-22-28)47-43-23-27-10-4-7-13-34(27)58(55,56)57/h4-7,10-17,20,22-23,33,44H,2-3,8-9,18-19,21,24-25H2,1H3,(H,41,52)(H,42,47)(H,45,46)(H,50,51)(H,55,56,57)
InChIKeyZRYIGTWLEFUXCY-UHFFFAOYSA-N
XLogP4.51
TPSA239.38 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.91
LogP ≤ 54.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid with MolForge

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Related Compounds

2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[(2E)-2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 20577729
2-[[[5-[6-[7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 173193779
2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 59061465
methyl 2-[(2R)-7-[1H-benzimidazol-2-ylmethyl(heptyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 59054809
2-[7-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl-(1H-benzimidazol-2-ylmethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 54237823
2-[7-[1H-benzimidazol-2-yl(2-hydroxyethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 18378722
2-[[[5-[3-[methyl-[4-(pyridine-3-carbonylamino)butyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 59643813
2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 10764105
2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 54356220
2-[(2S)-4-methyl-3-oxo-7-[3-piperidin-4-ylpropyl(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)carbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 54171714
acetic acid;2-[(4S,10S,13R)-10-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-13-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-19-thia-2,5,8,11,14,20-hexazabicyclo[15.2.1]icosa-1(20),17-dien-4-yl]acetic acid
CID 158784845
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(benzylcarbamoylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10148031

Frequently Asked Questions

What is the IUPAC name of 2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 85067565) is 2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is CN1Cc2cc(C(=O)N(CCCCCCNC(=O)c3ccc(NN=Cc4ccccc4S(=O)(=O)O)nc3)Cc3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O.
What is the InChIKey of 2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is ZRYIGTWLEFUXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N9O8S/c1-48-24-29-20-26(14-16-30(29)44-33(40(48)54)21-37(50)51)39(53)49(25-36-45-31-11-5-6-12-32(31)46-36)19-9-3-2-8-18-41-38(52)28-15-17-35(42-22-28)47-43-23-27-10-4-7-13-34(27)58(55,56)57/h4-7,10-17,20,22-23,33,44H,2-3,8-9,18-19,21,24-25H2,1H3,(H,41,52)(H,42,47)(H,45,46)(H,50,51)(H,55,56,57).
What are the key properties of 2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 809.91 g/mol, XLogP of 4.51, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 85067565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).