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

C40H45N9O8S — CID 20577729

About 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

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 (PubChem CID 20577729) has the molecular formula C40H45N9O8S and a molecular weight of 811.92 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 20577729
• Molecular Formula: C40H45N9O8S
• Molecular Weight: 811.92 g/mol
• Exact Mass: 811.31
• IUPAC Name: 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
• SMILES: CN1Cc2cc(C(=O)N(CCCCCCNC(=O)c3ccc(N/N=C/c4ccccc4S(O)(O)O)nc3)Cc3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O
• InChI: InChI=1S/C40H45N9O8S/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/h4-7,10-17,20,22-23,33,44,55-57H,2-3,8-9,18-19,21,24-25H2,1H3,(H,41,52)(H,42,47)(H,45,46)(H,50,51)/b43-23+
• InChIKey: IMUWBUMVIYCQOQ-MODVXTFTSA-N
• XLogP: 5.85
• TPSA: 245.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	811.92
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1Cc2cc(C(=O)N(CCCCCCNC(=O)c3ccc(N/N=C/c4ccccc4S(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-[(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?

The InChIKey is IMUWBUMVIYCQOQ-MODVXTFTSA-N. The full InChI is InChI=1S/C40H45N9O8S/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/h4-7,10-17,20,22-23,33,44,55-57H,2-3,8-9,18-19,21,24-25H2,1H3,(H,41,52)(H,42,47)(H,45,46)(H,50,51)/b43-23+.

What are the key properties of 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?

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 has a molecular weight of 811.92 g/mol, XLogP of 5.85, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 20577729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).