(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylsulfonylbutanoic acid

C39H47N3O9S3 — CID 69109108

IUPAC(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCCCC1(CCCC)C(=O)Sc2cc(OCC(=O)N[C@@H](C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c3ccccc3)c(SC)cc2N(c2ccccc2)C1=O
InChIInChI=1S/C39H47N3O9S3/c1-5-7-20-39(21-8-6-2)37(47)42(27-17-13-10-14-18-27)29-23-32(52-3)30(24-31(29)53-38(39)48)51-25-33(43)41-34(26-15-11-9-12-16-26)35(44)40-28(36(45)46)19-22-54(4,49)50/h9-18,23-24,28,34H,5-8,19-22,25H2,1-4H3,(H,40,44)(H,41,43)(H,45,46)/t28-,34+/m0/s1
InChIKeyZAHIIIWEYYZBDH-IPZQJPLYSA-N
MW798.02 g/mol
LogP6.31
Rot. Bonds19

About (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylsulfonylbutanoic acid

(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 69109108) has the molecular formula C39H47N3O9S3 and a molecular weight of 798.02 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID69109108
Molecular FormulaC39H47N3O9S3
Molecular Weight798.02 g/mol
Exact Mass797.25
IUPAC Name(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCCCC1(CCCC)C(=O)Sc2cc(OCC(=O)N[C@@H](C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c3ccccc3)c(SC)cc2N(c2ccccc2)C1=O
InChIInChI=1S/C39H47N3O9S3/c1-5-7-20-39(21-8-6-2)37(47)42(27-17-13-10-14-18-27)29-23-32(52-3)30(24-31(29)53-38(39)48)51-25-33(43)41-34(26-15-11-9-12-16-26)35(44)40-28(36(45)46)19-22-54(4,49)50/h9-18,23-24,28,34H,5-8,19-22,25H2,1-4H3,(H,40,44)(H,41,43)(H,45,46)/t28-,34+/m0/s1
InChIKeyZAHIIIWEYYZBDH-IPZQJPLYSA-N
XLogP6.31
TPSA176.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.02
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylsulfonylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylsulfonylbutanoic acid (CID 69109108) is (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylsulfonylbutanoic acid is CCCCC1(CCCC)C(=O)Sc2cc(OCC(=O)N[C@@H](C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c3ccccc3)c(SC)cc2N(c2ccccc2)C1=O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is ZAHIIIWEYYZBDH-IPZQJPLYSA-N. The full InChI is InChI=1S/C39H47N3O9S3/c1-5-7-20-39(21-8-6-2)37(47)42(27-17-13-10-14-18-27)29-23-32(52-3)30(24-31(29)53-38(39)48)51-25-33(43)41-34(26-15-11-9-12-16-26)35(44)40-28(36(45)46)19-22-54(4,49)50/h9-18,23-24,28,34H,5-8,19-22,25H2,1-4H3,(H,40,44)(H,41,43)(H,45,46)/t28-,34+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylsulfonylbutanoic acid?
(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 798.02 g/mol, XLogP of 6.31, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 69109108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).