tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-8-[(4-fluorophenyl)methylcarbamoyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C31H44F3N5O6 — CID 171789868

IUPACtert-butyl N-[(2S)-1-[[(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-8-[(4-fluorophenyl)methylcarbamoyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H]1CN(C(=O)C2CC(F)(F)C2)CC[C@H]2CC[C@@H](C(=O)NCc3ccc(F)cc3)N2C1O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H44F3N5O6/c1-18(37(5)29(44)45-30(2,3)4)25(40)36-23-17-38(27(42)20-14-31(33,34)15-20)13-12-22-10-11-24(39(22)28(23)43)26(41)35-16-19-6-8-21(32)9-7-19/h6-9,18,20,22-24,28,43H,10-17H2,1-5H3,(H,35,41)(H,36,40)/t18-,22+,23-,24-,28?/m0/s1
InChIKeyCCGPAMZVDVITLI-CSUVXQBQSA-N
MW639.72 g/mol
LogP2.61
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-8-[(4-fluorophenyl)methylcarbamoyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-8-[(4-fluorophenyl)methylcarbamoyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 171789868) has the molecular formula C31H44F3N5O6 and a molecular weight of 639.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-8-[(4-fluorophenyl)methylcarbamoyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-8-[(4-fluorophenyl)methylcarbamoyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID171789868
Molecular FormulaC31H44F3N5O6
Molecular Weight639.72 g/mol
Exact Mass639.32
IUPAC Nametert-butyl N-[(2S)-1-[[(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-8-[(4-fluorophenyl)methylcarbamoyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H]1CN(C(=O)C2CC(F)(F)C2)CC[C@H]2CC[C@@H](C(=O)NCc3ccc(F)cc3)N2C1O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H44F3N5O6/c1-18(37(5)29(44)45-30(2,3)4)25(40)36-23-17-38(27(42)20-14-31(33,34)15-20)13-12-22-10-11-24(39(22)28(23)43)26(41)35-16-19-6-8-21(32)9-7-19/h6-9,18,20,22-24,28,43H,10-17H2,1-5H3,(H,35,41)(H,36,40)/t18-,22+,23-,24-,28?/m0/s1
InChIKeyCCGPAMZVDVITLI-CSUVXQBQSA-N
XLogP2.61
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.72
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-8-[(4-fluorophenyl)methylcarbamoyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-N-[(4-fluorophenyl)methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 171789867
tert-butyl N-[(2R)-1-[[(5S,8S,10aR)-8-[(4-bromophenyl)methylcarbamoyl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 163203451
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl N-[1-[4-ethyl-2-[[4-(3-methylbut-2-en-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate
CID 123415382
tert-butyl (3R,4R)-3-[(4-fluorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846359
1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8923958
methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 171790011
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,5S)-2-[[3-(2,4-dioxopentan-3-yl)phenyl]methylcarbamoyl]-5-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 130290999
tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3-(4-fluorophenyl)sulfonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 171789895
2-N-[(4-fluorophenyl)methyl]-1-N,1-N-dimethylpyrrolidine-1,2-dicarboxamide
CID 159386470
tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 40707660
tert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 118076917

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-8-[(4-fluorophenyl)methylcarbamoyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-8-[(4-fluorophenyl)methylcarbamoyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 171789868) is tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-8-[(4-fluorophenyl)methylcarbamoyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-8-[(4-fluorophenyl)methylcarbamoyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-8-[(4-fluorophenyl)methylcarbamoyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H]1CN(C(=O)C2CC(F)(F)C2)CC[C@H]2CC[C@@H](C(=O)NCc3ccc(F)cc3)N2C1O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-8-[(4-fluorophenyl)methylcarbamoyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is CCGPAMZVDVITLI-CSUVXQBQSA-N. The full InChI is InChI=1S/C31H44F3N5O6/c1-18(37(5)29(44)45-30(2,3)4)25(40)36-23-17-38(27(42)20-14-31(33,34)15-20)13-12-22-10-11-24(39(22)28(23)43)26(41)35-16-19-6-8-21(32)9-7-19/h6-9,18,20,22-24,28,43H,10-17H2,1-5H3,(H,35,41)(H,36,40)/t18-,22+,23-,24-,28?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-8-[(4-fluorophenyl)methylcarbamoyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-8-[(4-fluorophenyl)methylcarbamoyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 639.72 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-3-(3,3-difluorocyclobutanecarbonyl)-8-[(4-fluorophenyl)methylcarbamoyl]-6-hydroxy-2,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 171789868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).