[[2-[[(3S,6R)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-methylindol-5-yl]-difluoromethyl]phosphonic acid

C34H41F2N6O8P — CID 46841004

IUPAC[[2-[[(3S,6R)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-methylindol-5-yl]-difluoromethyl]phosphonic acid
SMILESCn1c(C(=O)N[C@@H]2CCCCC3CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc4ccccc4)N3C2=O)cc2cc(C(F)(F)P(=O)(O)O)ccc21
InChIInChI=1S/C34H41F2N6O8P/c1-41-26-14-11-22(34(35,36)51(48,49)50)17-21(26)18-28(41)32(46)40-25-10-6-5-9-23-12-15-27(42(23)33(25)47)31(45)39-24(13-16-29(37)43)30(44)38-19-20-7-3-2-4-8-20/h2-4,7-8,11,14,17-18,23-25,27H,5-6,9-10,12-13,15-16,19H2,1H3,(H2,37,43)(H,38,44)(H,39,45)(H,40,46)(H2,48,49,50)/t23?,24-,25+,27-/m0/s1
InChIKeyIUZPAAZPBCXKIC-HEPFJCSVSA-N
MW730.71 g/mol
LogP2.50
Rot. Bonds12

About [[2-[[(3S,6R)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-methylindol-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(3S,6R)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-methylindol-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 46841004) has the molecular formula C34H41F2N6O8P and a molecular weight of 730.71 g/mol. Its IUPAC name is [[2-[[(3S,6R)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-methylindol-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(3S,6R)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-methylindol-5-yl]-difluoromethyl]phosphonic acid
PubChem CID46841004
Molecular FormulaC34H41F2N6O8P
Molecular Weight730.71 g/mol
Exact Mass730.27
IUPAC Name[[2-[[(3S,6R)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-methylindol-5-yl]-difluoromethyl]phosphonic acid
SMILESCn1c(C(=O)N[C@@H]2CCCCC3CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc4ccccc4)N3C2=O)cc2cc(C(F)(F)P(=O)(O)O)ccc21
InChIInChI=1S/C34H41F2N6O8P/c1-41-26-14-11-22(34(35,36)51(48,49)50)17-21(26)18-28(41)32(46)40-25-10-6-5-9-23-12-15-27(42(23)33(25)47)31(45)39-24(13-16-29(37)43)30(44)38-19-20-7-3-2-4-8-20/h2-4,7-8,11,14,17-18,23-25,27H,5-6,9-10,12-13,15-16,19H2,1H3,(H2,37,43)(H,38,44)(H,39,45)(H,40,46)(H2,48,49,50)/t23?,24-,25+,27-/m0/s1
InChIKeyIUZPAAZPBCXKIC-HEPFJCSVSA-N
XLogP2.50
TPSA213.16 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.71
LogP ≤ 52.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[2-[[(3S,6R)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-methylindol-5-yl]-difluoromethyl]phosphonic acid with MolForge

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Related Compounds

[2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid
CID 155528643
[2-[[(3S,6S)-3-[[5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzofuran-5-yl]methylphosphonic acid
CID 58572950
[4-[(E)-3-[[(3S,6S)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
CID 46840598
[4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate
CID 172966538
5-[3-[[(3S,6S)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid
CID 46841266
[[2-[[3-acetyl-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
CID 155908841
diethyl 2-[4-[(2R)-2-[[(3S,6S)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-4-oxopentyl]phenoxy]propanedioate
CID 58572917
benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate
CID 167395853
(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide
CID 164987370
[4-[(2S)-3-[[(3S,6R)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 46842145
benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1,5-dioxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate
CID 156858925
[4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-7-amino-1-(benzylamino)-7-imino-1-oxoheptan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-amino-3-oxopropyl]phenyl] dihydrogen phosphate
CID 58572997

Frequently Asked Questions

What is the IUPAC name of [[2-[[(3S,6R)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-methylindol-5-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(3S,6R)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-methylindol-5-yl]-difluoromethyl]phosphonic acid (CID 46841004) is [[2-[[(3S,6R)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-methylindol-5-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-[[(3S,6R)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-methylindol-5-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(3S,6R)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-methylindol-5-yl]-difluoromethyl]phosphonic acid is Cn1c(C(=O)N[C@@H]2CCCCC3CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc4ccccc4)N3C2=O)cc2cc(C(F)(F)P(=O)(O)O)ccc21.
What is the InChIKey of [[2-[[(3S,6R)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-methylindol-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is IUZPAAZPBCXKIC-HEPFJCSVSA-N. The full InChI is InChI=1S/C34H41F2N6O8P/c1-41-26-14-11-22(34(35,36)51(48,49)50)17-21(26)18-28(41)32(46)40-25-10-6-5-9-23-12-15-27(42(23)33(25)47)31(45)39-24(13-16-29(37)43)30(44)38-19-20-7-3-2-4-8-20/h2-4,7-8,11,14,17-18,23-25,27H,5-6,9-10,12-13,15-16,19H2,1H3,(H2,37,43)(H,38,44)(H,39,45)(H,40,46)(H2,48,49,50)/t23?,24-,25+,27-/m0/s1.
What are the key properties of [[2-[[(3S,6R)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-methylindol-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(3S,6R)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-methylindol-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 730.71 g/mol, XLogP of 2.50, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(3S,6R)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-methylindol-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 46841004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).