tert-butyl N-[(2S)-1-[(1R,2R,7S)-2-benzamido-3-oxo-1-phenyl-7-(3,4,5-trimethoxyphenyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-1-oxopropan-2-yl]carbamate

C36H40N4O8 — CID 102365550

IUPACtert-butyl N-[(2S)-1-[(1R,2R,7S)-2-benzamido-3-oxo-1-phenyl-7-(3,4,5-trimethoxyphenyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-1-oxopropan-2-yl]carbamate
SMILESCOc1cc([C@H]2C(C(=O)[C@H](C)NC(=O)OC(C)(C)C)=CN3C(=O)[C@H](NC(=O)c4ccccc4)[C@@H](c4ccccc4)N23)cc(OC)c1OC
InChIInChI=1S/C36H40N4O8/c1-21(37-35(44)48-36(2,3)4)31(41)25-20-39-34(43)28(38-33(42)23-16-12-9-13-17-23)30(22-14-10-8-11-15-22)40(39)29(25)24-18-26(45-5)32(47-7)27(19-24)46-6/h8-21,28-30H,1-7H3,(H,37,44)(H,38,42)/t21-,28+,29-,30+/m0/s1
InChIKeyNYTZDZPCIWBIPX-JEFBXYLFSA-N
MW656.74 g/mol
LogP4.73
Rot. Bonds10

About tert-butyl N-[(2S)-1-[(1R,2R,7S)-2-benzamido-3-oxo-1-phenyl-7-(3,4,5-trimethoxyphenyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1R,2R,7S)-2-benzamido-3-oxo-1-phenyl-7-(3,4,5-trimethoxyphenyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 102365550) has the molecular formula C36H40N4O8 and a molecular weight of 656.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1R,2R,7S)-2-benzamido-3-oxo-1-phenyl-7-(3,4,5-trimethoxyphenyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(1R,2R,7S)-2-benzamido-3-oxo-1-phenyl-7-(3,4,5-trimethoxyphenyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-1-oxopropan-2-yl]carbamate
PubChem CID102365550
Molecular FormulaC36H40N4O8
Molecular Weight656.74 g/mol
Exact Mass656.28
IUPAC Nametert-butyl N-[(2S)-1-[(1R,2R,7S)-2-benzamido-3-oxo-1-phenyl-7-(3,4,5-trimethoxyphenyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-1-oxopropan-2-yl]carbamate
SMILESCOc1cc([C@H]2C(C(=O)[C@H](C)NC(=O)OC(C)(C)C)=CN3C(=O)[C@H](NC(=O)c4ccccc4)[C@@H](c4ccccc4)N23)cc(OC)c1OC
InChIInChI=1S/C36H40N4O8/c1-21(37-35(44)48-36(2,3)4)31(41)25-20-39-34(43)28(38-33(42)23-16-12-9-13-17-23)30(22-14-10-8-11-15-22)40(39)29(25)24-18-26(45-5)32(47-7)27(19-24)46-6/h8-21,28-30H,1-7H3,(H,37,44)(H,38,42)/t21-,28+,29-,30+/m0/s1
InChIKeyNYTZDZPCIWBIPX-JEFBXYLFSA-N
XLogP4.73
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.74
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S)-1-[(1R,2R,7S)-2-benzamido-3-oxo-1-phenyl-7-(3,4,5-trimethoxyphenyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(1R,2R,7S)-7-(4-chlorophenyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-oxo-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl]carbamate
CID 132530004
tert-butyl N-[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091076
tert-butyl N-[(2R,3S,4S)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]carbamate
CID 10504037
[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137456504
(2S,3S)-2-hydroxy-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762358
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
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tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate
CID 11326505
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
(2R,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176473
tert-butyl N-[1-(2-aminophenyl)-1-oxopropan-2-yl]carbamate
CID 73172540
tert-butyl N-[(2R)-1-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 94811556
tert-butyl N-[2-(3,4,5-trimethoxybenzoyl)phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1R,2R,7S)-2-benzamido-3-oxo-1-phenyl-7-(3,4,5-trimethoxyphenyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(1R,2R,7S)-2-benzamido-3-oxo-1-phenyl-7-(3,4,5-trimethoxyphenyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-1-oxopropan-2-yl]carbamate (CID 102365550) is tert-butyl N-[(2S)-1-[(1R,2R,7S)-2-benzamido-3-oxo-1-phenyl-7-(3,4,5-trimethoxyphenyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(1R,2R,7S)-2-benzamido-3-oxo-1-phenyl-7-(3,4,5-trimethoxyphenyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(1R,2R,7S)-2-benzamido-3-oxo-1-phenyl-7-(3,4,5-trimethoxyphenyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-1-oxopropan-2-yl]carbamate is COc1cc([C@H]2C(C(=O)[C@H](C)NC(=O)OC(C)(C)C)=CN3C(=O)[C@H](NC(=O)c4ccccc4)[C@@H](c4ccccc4)N23)cc(OC)c1OC.
What is the InChIKey of tert-butyl N-[(2S)-1-[(1R,2R,7S)-2-benzamido-3-oxo-1-phenyl-7-(3,4,5-trimethoxyphenyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is NYTZDZPCIWBIPX-JEFBXYLFSA-N. The full InChI is InChI=1S/C36H40N4O8/c1-21(37-35(44)48-36(2,3)4)31(41)25-20-39-34(43)28(38-33(42)23-16-12-9-13-17-23)30(22-14-10-8-11-15-22)40(39)29(25)24-18-26(45-5)32(47-7)27(19-24)46-6/h8-21,28-30H,1-7H3,(H,37,44)(H,38,42)/t21-,28+,29-,30+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(1R,2R,7S)-2-benzamido-3-oxo-1-phenyl-7-(3,4,5-trimethoxyphenyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(1R,2R,7S)-2-benzamido-3-oxo-1-phenyl-7-(3,4,5-trimethoxyphenyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 656.74 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(1R,2R,7S)-2-benzamido-3-oxo-1-phenyl-7-(3,4,5-trimethoxyphenyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 102365550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).