2-[[2-[(3-butyl-3-ethyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-N-[(2R)-2,3-dihydroxypropyl]-2-phenylacetamide

C35H45N4O7S- — CID 87668228

About 2-[[2-[(3-butyl-3-ethyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-N-[(2R)-2,3-dihydroxypropyl]-2-phenylacetamide

2-[[2-[(3-butyl-3-ethyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-N-[(2R)-2,3-dihydroxypropyl]-2-phenylacetamide (PubChem CID 87668228) has the molecular formula C35H45N4O7S- and a molecular weight of 665.83 g/mol. Its IUPAC name is 2-[[2-[(3-butyl-3-ethyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-N-[(2R)-2,3-dihydroxypropyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[(3-butyl-3-ethyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-N-[(2R)-2,3-dihydroxypropyl]-2-phenylacetamide
• PubChem CID: 87668228
• Molecular Formula: C35H45N4O7S-
• Molecular Weight: 665.83 g/mol
• Exact Mass: 665.30
• IUPAC Name: 2-[[2-[(3-butyl-3-ethyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-N-[(2R)-2,3-dihydroxypropyl]-2-phenylacetamide
• SMILES: CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)NC[C@@H](O)CO)c3ccccc3)cc2[N+]([O-])([O-])C1
• InChI: InChI=1S/C35H45N4O7S/c1-4-6-17-35(5-2)23-38(26-15-11-8-12-16-26)28-18-31(47-3)30(19-29(28)39(44,45)24-35)46-22-32(42)37-33(25-13-9-7-10-14-25)34(43)36-20-27(41)21-40/h7-16,18-19,27,33,40-41H,4-6,17,20-24H2,1-3H3,(H,36,43)(H,37,42)/q-1/t27-,33?,35?/m1/s1
• InChIKey: WRSFMLQFTIPBFB-QWPWYCSGSA-N
• XLogP: 5.16
• TPSA: 157.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.83
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-butyl-3-ethyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-N-[(2R)-2,3-dihydroxypropyl]-2-phenylacetamide?

The IUPAC name of 2-[[2-[(3-butyl-3-ethyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-N-[(2R)-2,3-dihydroxypropyl]-2-phenylacetamide (CID 87668228) is 2-[[2-[(3-butyl-3-ethyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-N-[(2R)-2,3-dihydroxypropyl]-2-phenylacetamide.

What is the SMILES notation for 2-[[2-[(3-butyl-3-ethyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-N-[(2R)-2,3-dihydroxypropyl]-2-phenylacetamide?

The canonical SMILES for 2-[[2-[(3-butyl-3-ethyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-N-[(2R)-2,3-dihydroxypropyl]-2-phenylacetamide is CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)NC[C@@H](O)CO)c3ccccc3)cc2[N+]([O-])([O-])C1.

What is the InChIKey of 2-[[2-[(3-butyl-3-ethyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-N-[(2R)-2,3-dihydroxypropyl]-2-phenylacetamide?

The InChIKey is WRSFMLQFTIPBFB-QWPWYCSGSA-N. The full InChI is InChI=1S/C35H45N4O7S/c1-4-6-17-35(5-2)23-38(26-15-11-8-12-16-26)28-18-31(47-3)30(19-29(28)39(44,45)24-35)46-22-32(42)37-33(25-13-9-7-10-14-25)34(43)36-20-27(41)21-40/h7-16,18-19,27,33,40-41H,4-6,17,20-24H2,1-3H3,(H,36,43)(H,37,42)/q-1/t27-,33?,35?/m1/s1.

What are the key properties of 2-[[2-[(3-butyl-3-ethyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-N-[(2R)-2,3-dihydroxypropyl]-2-phenylacetamide?

2-[[2-[(3-butyl-3-ethyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-N-[(2R)-2,3-dihydroxypropyl]-2-phenylacetamide has a molecular weight of 665.83 g/mol, XLogP of 5.16, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3-butyl-3-ethyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-N-[(2R)-2,3-dihydroxypropyl]-2-phenylacetamide is sourced from PubChem (CID 87668228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).