(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid

C40H53N4O7S- — CID 87667321

About (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid (PubChem CID 87667321) has the molecular formula C40H53N4O7S- and a molecular weight of 733.95 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid
• PubChem CID: 87667321
• Molecular Formula: C40H53N4O7S-
• Molecular Weight: 733.95 g/mol
• Exact Mass: 733.36
• IUPAC Name: (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid
• SMILES: CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)c3ccccc3)cc2[N+]([O-])([O-])C1
• InChI: InChI=1S/C40H53N4O7S/c1-6-8-20-40(21-9-7-2)26-43(30-18-14-11-15-19-30)32-23-35(52-5)34(24-33(32)44(49,50)27-40)51-25-36(45)42-37(29-16-12-10-13-17-29)38(46)41-31(39(47)48)22-28(3)4/h10-19,23-24,28,31,37H,6-9,20-22,25-27H2,1-5H3,(H,41,46)(H,42,45)(H,47,48)/q-1/t31-,37+/m0/s1
• InChIKey: QZHZDLZXZVNQJT-DWEWYUIOSA-N
• XLogP: 8.08
• TPSA: 154.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.95
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid (CID 87667321) is (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid?

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

What is the InChIKey of (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid?

The InChIKey is QZHZDLZXZVNQJT-DWEWYUIOSA-N. The full InChI is InChI=1S/C40H53N4O7S/c1-6-8-20-40(21-9-7-2)26-43(30-18-14-11-15-19-30)32-23-35(52-5)34(24-33(32)44(49,50)27-40)51-25-36(45)42-37(29-16-12-10-13-17-29)38(46)41-31(39(47)48)22-28(3)4/h10-19,23-24,28,31,37H,6-9,20-22,25-27H2,1-5H3,(H,41,46)(H,42,45)(H,47,48)/q-1/t31-,37+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid has a molecular weight of 733.95 g/mol, XLogP of 8.08, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 87667321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).