(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

C61H63F2N9O10 — CID 165024384

IUPAC(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
SMILESCC(F)(F)c1ccc2[nH]c(C(=O)N[C@H]3CC[C@@H](NC(=O)NCCCCC#Cc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)CC(c5ccccc5)c5ccccc5)N4C3=O)cc2c1
InChIInChI=1S/C61H63F2N9O10/c1-61(62,63)39-20-23-44-38(31-39)32-47(67-44)54(76)69-46-24-21-40(66-60(82)65-30-11-3-2-6-17-37-18-12-19-42-53(37)59(81)72(57(42)79)49-27-29-52(75)70-56(49)78)33-41-22-26-48(71(41)58(46)80)55(77)68-45(25-28-51(64)74)50(73)34-43(35-13-7-4-8-14-35)36-15-9-5-10-16-36/h4-5,7-10,12-16,18-20,23,31-32,40-41,43,45-46,48-49,67H,2-3,11,21-22,24-30,33-34H2,1H3,(H2,64,74)(H,68,77)(H,69,76)(H2,65,66,82)(H,70,75,78)/t40-,41-,45+,46+,48+,49?/m1/s1
InChIKeyLQNGGXAYPISXFC-XUZKLVNGSA-N
MW1120.22 g/mol
LogP5.75
Rot. Bonds19

About (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

(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 (PubChem CID 165024384) has the molecular formula C61H63F2N9O10 and a molecular weight of 1120.22 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165024384
Molecular FormulaC61H63F2N9O10
Molecular Weight1120.22 g/mol
Exact Mass1119.47
IUPAC Name(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
SMILESCC(F)(F)c1ccc2[nH]c(C(=O)N[C@H]3CC[C@@H](NC(=O)NCCCCC#Cc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)CC(c5ccccc5)c5ccccc5)N4C3=O)cc2c1
InChIInChI=1S/C61H63F2N9O10/c1-61(62,63)39-20-23-44-38(31-39)32-47(67-44)54(76)69-46-24-21-40(66-60(82)65-30-11-3-2-6-17-37-18-12-19-42-53(37)59(81)72(57(42)79)49-27-29-52(75)70-56(49)78)33-41-22-26-48(71(41)58(46)80)55(77)68-45(25-28-51(64)74)50(73)34-43(35-13-7-4-8-14-35)36-15-9-5-10-16-36/h4-5,7-10,12-16,18-20,23,31-32,40-41,43,45-46,48-49,67H,2-3,11,21-22,24-30,33-34H2,1H3,(H2,64,74)(H,68,77)(H,69,76)(H2,65,66,82)(H,70,75,78)/t40-,41-,45+,46+,48+,49?/m1/s1
InChIKeyLQNGGXAYPISXFC-XUZKLVNGSA-N
XLogP5.75
TPSA279.14 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.22
LogP ≤ 55.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3S,6S,9S,10aR)-6-[(5-acetyl-1H-indole-2-carbonyl)amino]-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 165103998
(3S,6S,9S,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[(E)-3-[4-(1,1-difluoroethyl)phenyl]but-2-enoyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 165044774
(3S,6S,9R,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[5-(1,1-difluoroethyl)-1-benzothiophene-2-carbonyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 165098468
(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-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-ynoyl]-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 155529688
(2S)-2-[[(5S,8S,10aR)-5-[[5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carbonyl]amino]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
CID 167395890
(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
[[2-[[(2S)-1-[(2S,4R)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
CID 167109363
[[2-[[(2S,11S)-2-[[(2S)-5-amino-1-[[(1S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid
CID 167109225

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(F)(F)c1ccc2[nH]c(C(=O)N[C@H]3CC[C@@H](NC(=O)NCCCCC#Cc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)CC(c5ccccc5)c5ccccc5)N4C3=O)cc2c1.
What is the InChIKey of (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?
The InChIKey is LQNGGXAYPISXFC-XUZKLVNGSA-N. The full InChI is InChI=1S/C61H63F2N9O10/c1-61(62,63)39-20-23-44-38(31-39)32-47(67-44)54(76)69-46-24-21-40(66-60(82)65-30-11-3-2-6-17-37-18-12-19-42-53(37)59(81)72(57(42)79)49-27-29-52(75)70-56(49)78)33-41-22-26-48(71(41)58(46)80)55(77)68-45(25-28-51(64)74)50(73)34-43(35-13-7-4-8-14-35)36-15-9-5-10-16-36/h4-5,7-10,12-16,18-20,23,31-32,40-41,43,45-46,48-49,67H,2-3,11,21-22,24-30,33-34H2,1H3,(H2,64,74)(H,68,77)(H,69,76)(H2,65,66,82)(H,70,75,78)/t40-,41-,45+,46+,48+,49?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1120.22 g/mol, XLogP of 5.75, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165024384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).