tert-butyl 4-[[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate

C43H58N4O7S2 — CID 66842887

IUPACtert-butyl 4-[[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3)cc2S(=O)(=O)C1
InChIInChI=1S/C43H58N4O7S2/c1-7-9-22-43(8-2)29-47(33-18-14-11-15-19-33)34-25-36(55-6)35(26-37(34)56(51,52)30-43)53-28-38(48)45-39(32-16-12-10-13-17-32)40(49)44-27-31-20-23-46(24-21-31)41(50)54-42(3,4)5/h10-19,25-26,31,39H,7-9,20-24,27-30H2,1-6H3,(H,44,49)(H,45,48)/t39-,43?/m1/s1
InChIKeyUWZFWEXCCVKQFY-KQKAFOQPSA-N
MW807.09 g/mol
LogP7.92
Rot. Bonds14

About tert-butyl 4-[[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 66842887) has the molecular formula C43H58N4O7S2 and a molecular weight of 807.09 g/mol. Its IUPAC name is tert-butyl 4-[[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate
PubChem CID66842887
Molecular FormulaC43H58N4O7S2
Molecular Weight807.09 g/mol
Exact Mass806.37
IUPAC Nametert-butyl 4-[[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3)cc2S(=O)(=O)C1
InChIInChI=1S/C43H58N4O7S2/c1-7-9-22-43(8-2)29-47(33-18-14-11-15-19-33)34-25-36(55-6)35(26-37(34)56(51,52)30-43)53-28-38(48)45-39(32-16-12-10-13-17-32)40(49)44-27-31-20-23-46(24-21-31)41(50)54-42(3,4)5/h10-19,25-26,31,39H,7-9,20-24,27-30H2,1-6H3,(H,44,49)(H,45,48)/t39-,43?/m1/s1
InChIKeyUWZFWEXCCVKQFY-KQKAFOQPSA-N
XLogP7.92
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.09
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate (CID 66842887) is tert-butyl 4-[[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate is CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3)cc2S(=O)(=O)C1.
What is the InChIKey of tert-butyl 4-[[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is UWZFWEXCCVKQFY-KQKAFOQPSA-N. The full InChI is InChI=1S/C43H58N4O7S2/c1-7-9-22-43(8-2)29-47(33-18-14-11-15-19-33)34-25-36(55-6)35(26-37(34)56(51,52)30-43)53-28-38(48)45-39(32-16-12-10-13-17-32)40(49)44-27-31-20-23-46(24-21-31)41(50)54-42(3,4)5/h10-19,25-26,31,39H,7-9,20-24,27-30H2,1-6H3,(H,44,49)(H,45,48)/t39-,43?/m1/s1.
What are the key properties of tert-butyl 4-[[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 807.09 g/mol, XLogP of 7.92, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 66842887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).