(2S)-2-[[[2-cyano-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]-3-hydroxypropanoic acid

C39H48N4O8S2 — CID 163928267

IUPAC(2S)-2-[[[2-cyano-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]-3-hydroxypropanoic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C#N)(C(=O)NC[C@@H](CO)C(=O)O)c3ccccc3)cc2S(=O)(=O)C1
InChIInChI=1S/C39H48N4O8S2/c1-4-6-18-38(19-7-5-2)26-43(30-16-12-9-13-17-30)31-20-33(52-3)32(21-34(31)53(49,50)27-38)51-24-35(45)42-39(25-40,29-14-10-8-11-15-29)37(48)41-22-28(23-44)36(46)47/h8-17,20-21,28,44H,4-7,18-19,22-24,26-27H2,1-3H3,(H,41,48)(H,42,45)(H,46,47)/t28-,39?/m0/s1
InChIKeyRGJXXSOYBOUUKX-RUITYDCOSA-N
MW764.97 g/mol
LogP5.42
Rot. Bonds18

About (2S)-2-[[[2-cyano-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]-3-hydroxypropanoic acid

(2S)-2-[[[2-cyano-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]-3-hydroxypropanoic acid (PubChem CID 163928267) has the molecular formula C39H48N4O8S2 and a molecular weight of 764.97 g/mol. Its IUPAC name is (2S)-2-[[[2-cyano-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[2-cyano-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]-3-hydroxypropanoic acid
PubChem CID163928267
Molecular FormulaC39H48N4O8S2
Molecular Weight764.97 g/mol
Exact Mass764.29
IUPAC Name(2S)-2-[[[2-cyano-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]-3-hydroxypropanoic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C#N)(C(=O)NC[C@@H](CO)C(=O)O)c3ccccc3)cc2S(=O)(=O)C1
InChIInChI=1S/C39H48N4O8S2/c1-4-6-18-38(19-7-5-2)26-43(30-16-12-9-13-17-30)31-20-33(52-3)32(21-34(31)53(49,50)27-38)51-24-35(45)42-39(25-40,29-14-10-8-11-15-29)37(48)41-22-28(23-44)36(46)47/h8-17,20-21,28,44H,4-7,18-19,22-24,26-27H2,1-3H3,(H,41,48)(H,42,45)(H,46,47)/t28-,39?/m0/s1
InChIKeyRGJXXSOYBOUUKX-RUITYDCOSA-N
XLogP5.42
TPSA186.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[[2-cyano-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-cyano-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[[2-cyano-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]-3-hydroxypropanoic acid (CID 163928267) is (2S)-2-[[[2-cyano-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[[2-cyano-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[[2-cyano-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]-3-hydroxypropanoic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C#N)(C(=O)NC[C@@H](CO)C(=O)O)c3ccccc3)cc2S(=O)(=O)C1.
What is the InChIKey of (2S)-2-[[[2-cyano-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]-3-hydroxypropanoic acid?
The InChIKey is RGJXXSOYBOUUKX-RUITYDCOSA-N. The full InChI is InChI=1S/C39H48N4O8S2/c1-4-6-18-38(19-7-5-2)26-43(30-16-12-9-13-17-30)31-20-33(52-3)32(21-34(31)53(49,50)27-38)51-24-35(45)42-39(25-40,29-14-10-8-11-15-29)37(48)41-22-28(23-44)36(46)47/h8-17,20-21,28,44H,4-7,18-19,22-24,26-27H2,1-3H3,(H,41,48)(H,42,45)(H,46,47)/t28-,39?/m0/s1.
What are the key properties of (2S)-2-[[[2-cyano-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]-3-hydroxypropanoic acid?
(2S)-2-[[[2-cyano-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]-3-hydroxypropanoic acid has a molecular weight of 764.97 g/mol, XLogP of 5.42, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[2-cyano-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 163928267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).