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

C40H54N4O7S — CID 87667322

IUPAC(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-5-hydroxy-8-methylsulfanyl-5-oxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid
SMILESCCCCC1(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
InChIInChI=1S/C40H54N4O7S/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/h10-19,23-24,28,31,37,49H,6-9,20-22,25-27H2,1-5H3,(H,41,46)(H,42,45)(H,47,48)/t31-,37+/m0/s1
InChIKeyBKZCXSXIHGBZLJ-DWEWYUIOSA-N
MW734.96 g/mol
LogP7.97
Rot. Bonds18

About (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-5-hydroxy-8-methylsulfanyl-5-oxido-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-5-hydroxy-8-methylsulfanyl-5-oxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid (PubChem CID 87667322) has the molecular formula C40H54N4O7S and a molecular weight of 734.96 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-5-hydroxy-8-methylsulfanyl-5-oxido-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-5-hydroxy-8-methylsulfanyl-5-oxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid
PubChem CID87667322
Molecular FormulaC40H54N4O7S
Molecular Weight734.96 g/mol
Exact Mass734.37
IUPAC Name(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-5-hydroxy-8-methylsulfanyl-5-oxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid
SMILESCCCCC1(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
InChIInChI=1S/C40H54N4O7S/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/h10-19,23-24,28,31,37,49H,6-9,20-22,25-27H2,1-5H3,(H,41,46)(H,42,45)(H,47,48)/t31-,37+/m0/s1
InChIKeyBKZCXSXIHGBZLJ-DWEWYUIOSA-N
XLogP7.97
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.96
LogP ≤ 57.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-5-hydroxy-8-methylsulfanyl-5-oxido-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-5-hydroxy-8-methylsulfanyl-5-oxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid (CID 87667322) is (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-5-hydroxy-8-methylsulfanyl-5-oxido-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-5-hydroxy-8-methylsulfanyl-5-oxido-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-5-hydroxy-8-methylsulfanyl-5-oxido-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-5-hydroxy-8-methylsulfanyl-5-oxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid?
The InChIKey is BKZCXSXIHGBZLJ-DWEWYUIOSA-N. The full InChI is InChI=1S/C40H54N4O7S/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/h10-19,23-24,28,31,37,49H,6-9,20-22,25-27H2,1-5H3,(H,41,46)(H,42,45)(H,47,48)/t31-,37+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-5-hydroxy-8-methylsulfanyl-5-oxido-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-5-hydroxy-8-methylsulfanyl-5-oxido-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 734.96 g/mol, XLogP of 7.97, 18 rotatable bonds, 4 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-5-hydroxy-8-methylsulfanyl-5-oxido-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 87667322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).