(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid

C32H38N2O8S2 — CID 58821182

IUPAC(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(S(C)(=O)=O)c(OCC(=O)N[C@@H](C(=O)O)c3ccccc3)cc2S(=O)(=O)C1
InChIInChI=1S/C32H38N2O8S2/c1-4-6-17-32(5-2)21-34(24-15-11-8-12-16-24)25-18-28(43(3,38)39)26(19-27(25)44(40,41)22-32)42-20-29(35)33-30(31(36)37)23-13-9-7-10-14-23/h7-16,18-19,30H,4-6,17,20-22H2,1-3H3,(H,33,35)(H,36,37)/t30-,32?/m1/s1
InChIKeyRKQVLGKYEBNZGB-VETVTEPKSA-N
MW642.80 g/mol
LogP4.92
Rot. Bonds12

About (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid

(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid (PubChem CID 58821182) has the molecular formula C32H38N2O8S2 and a molecular weight of 642.80 g/mol. Its IUPAC name is (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid
PubChem CID58821182
Molecular FormulaC32H38N2O8S2
Molecular Weight642.80 g/mol
Exact Mass642.21
IUPAC Name(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(S(C)(=O)=O)c(OCC(=O)N[C@@H](C(=O)O)c3ccccc3)cc2S(=O)(=O)C1
InChIInChI=1S/C32H38N2O8S2/c1-4-6-17-32(5-2)21-34(24-15-11-8-12-16-24)25-18-28(43(3,38)39)26(19-27(25)44(40,41)22-32)42-20-29(35)33-30(31(36)37)23-13-9-7-10-14-23/h7-16,18-19,30H,4-6,17,20-22H2,1-3H3,(H,33,35)(H,36,37)/t30-,32?/m1/s1
InChIKeyRKQVLGKYEBNZGB-VETVTEPKSA-N
XLogP4.92
TPSA147.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.80
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid (CID 58821182) is (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid is CCCCC1(CC)CN(c2ccccc2)c2cc(S(C)(=O)=O)c(OCC(=O)N[C@@H](C(=O)O)c3ccccc3)cc2S(=O)(=O)C1.
What is the InChIKey of (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid?
The InChIKey is RKQVLGKYEBNZGB-VETVTEPKSA-N. The full InChI is InChI=1S/C32H38N2O8S2/c1-4-6-17-32(5-2)21-34(24-15-11-8-12-16-24)25-18-28(43(3,38)39)26(19-27(25)44(40,41)22-32)42-20-29(35)33-30(31(36)37)23-13-9-7-10-14-23/h7-16,18-19,30H,4-6,17,20-22H2,1-3H3,(H,33,35)(H,36,37)/t30-,32?/m1/s1.
What are the key properties of (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid?
(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid has a molecular weight of 642.80 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 58821182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).