2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid

C36H45N3O8S — CID 58821143

IUPAC2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(OC)c(OCC(=O)N[C@@H](C(=O)NCC(=O)O)c3ccccc3)cc2S(=O)(=O)C1
InChIInChI=1S/C36H45N3O8S/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-29(46-3)30(21-31(28)48(44,45)25-36)47-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1
InChIKeyBAWORBHOFBXHJB-UUWRZZSWSA-N
MW679.84 g/mol
LogP5.42
Rot. Bonds16

About 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid

2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid (PubChem CID 58821143) has the molecular formula C36H45N3O8S and a molecular weight of 679.84 g/mol. Its IUPAC name is 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
PubChem CID58821143
Molecular FormulaC36H45N3O8S
Molecular Weight679.84 g/mol
Exact Mass679.29
IUPAC Name2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(OC)c(OCC(=O)N[C@@H](C(=O)NCC(=O)O)c3ccccc3)cc2S(=O)(=O)C1
InChIInChI=1S/C36H45N3O8S/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-29(46-3)30(21-31(28)48(44,45)25-36)47-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1
InChIKeyBAWORBHOFBXHJB-UUWRZZSWSA-N
XLogP5.42
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.84
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid (CID 58821143) is 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(OC)c(OCC(=O)N[C@@H](C(=O)NCC(=O)O)c3ccccc3)cc2S(=O)(=O)C1.
What is the InChIKey of 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid?
The InChIKey is BAWORBHOFBXHJB-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H45N3O8S/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-29(46-3)30(21-31(28)48(44,45)25-36)47-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1.
What are the key properties of 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid?
2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid has a molecular weight of 679.84 g/mol, XLogP of 5.42, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid is sourced from PubChem (CID 58821143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).