(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

C40H44F2N6O6 — CID 164987370

IUPAC(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
SMILESCC(F)(F)c1ccc2[nH]c(C(=O)N[C@H]3CC[C@@H](O)C[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c5ccccc5)N4C3=O)cc2c1
InChIInChI=1S/C40H44F2N6O6/c1-40(41,42)26-12-15-29-25(20-26)21-32(44-29)37(52)46-31-16-14-28(49)22-27-13-18-33(48(27)39(31)54)38(53)45-30(17-19-34(43)50)36(51)47-35(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-12,15,20-21,27-28,30-31,33,35,44,49H,13-14,16-19,22H2,1H3,(H2,43,50)(H,45,53)(H,46,52)(H,47,51)/t27-,28-,30+,31+,33+/m1/s1
InChIKeyGITKZDYIULBKRG-RPDPYGIESA-N
MW742.82 g/mol
LogP3.94
Rot. Bonds12

About (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

(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 (PubChem CID 164987370) has the molecular formula C40H44F2N6O6 and a molecular weight of 742.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164987370
Molecular FormulaC40H44F2N6O6
Molecular Weight742.82 g/mol
Exact Mass742.33
IUPAC Name(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
SMILESCC(F)(F)c1ccc2[nH]c(C(=O)N[C@H]3CC[C@@H](O)C[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c5ccccc5)N4C3=O)cc2c1
InChIInChI=1S/C40H44F2N6O6/c1-40(41,42)26-12-15-29-25(20-26)21-32(44-29)37(52)46-31-16-14-28(49)22-27-13-18-33(48(27)39(31)54)38(53)45-30(17-19-34(43)50)36(51)47-35(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-12,15,20-21,27-28,30-31,33,35,44,49H,13-14,16-19,22H2,1H3,(H2,43,50)(H,45,53)(H,46,52)(H,47,51)/t27-,28-,30+,31+,33+/m1/s1
InChIKeyGITKZDYIULBKRG-RPDPYGIESA-N
XLogP3.94
TPSA186.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.82
LogP ≤ 53.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(3S,6S,9S,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-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-carboxamide
CID 164988817
[[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
(2S)-2-[[(5S,8S,10aR)-3-acetyl-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-8-carbonyl]amino]-N-benzhydrylpentanediamide
CID 167395926
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
(3S,6S,9R,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 165062966
[[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-3-methyl-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 167710754
[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
(2S,5S)-5-[[(3S,6S,9aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynyl]-4-oxo-2-phenyloctanediamide
CID 165046498
(2S,5S)-5-[[(3S,6S,9aS)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynyl]-4-oxo-2-phenyloctanediamide
CID 165046497
[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-5-hydroxy-1-oxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid
CID 155189134
(3S,6S,9R,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hex-5-ynylcarbamoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 165024384
tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 155170357

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(F)(F)c1ccc2[nH]c(C(=O)N[C@H]3CC[C@@H](O)C[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c5ccccc5)N4C3=O)cc2c1.
What is the InChIKey of (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?
The InChIKey is GITKZDYIULBKRG-RPDPYGIESA-N. The full InChI is InChI=1S/C40H44F2N6O6/c1-40(41,42)26-12-15-29-25(20-26)21-32(44-29)37(52)46-31-16-14-28(49)22-27-13-18-33(48(27)39(31)54)38(53)45-30(17-19-34(43)50)36(51)47-35(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-12,15,20-21,27-28,30-31,33,35,44,49H,13-14,16-19,22H2,1H3,(H2,43,50)(H,45,53)(H,46,52)(H,47,51)/t27-,28-,30+,31+,33+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 742.82 g/mol, XLogP of 3.94, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164987370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).