(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]oxyheptanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C61H66F2N8O11 — CID 165005313

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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoylamino]-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)CCCCCCOc4cccc5c4C(=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/C61H66F2N8O11/c1-61(62,63)38-20-23-43-37(31-38)32-46(66-43)55(76)68-45-24-21-39(65-52(74)19-10-2-3-11-30-82-50-18-12-17-41-54(50)60(81)71(58(41)79)48-27-29-53(75)69-57(48)78)33-40-22-26-47(70(40)59(45)80)56(77)67-44(25-28-51(64)73)49(72)34-42(35-13-6-4-7-14-35)36-15-8-5-9-16-36/h4-9,12-18,20,23,31-32,39-40,42,44-45,47-48,66H,2-3,10-11,19,21-22,24-30,33-34H2,1H3,(H2,64,73)(H,65,74)(H,67,77)(H,68,76)(H,69,75,78)/t39-,40-,44+,45+,47+,48?/m1/s1
InChIKeyIWHNCCPJCLNOBI-KGSQYBLLSA-N
MW1125.24 g/mol
LogP6.38
Rot. Bonds23

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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoylamino]-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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 165005313) has the molecular formula C61H66F2N8O11 and a molecular weight of 1125.24 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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoylamino]-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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID165005313
Molecular FormulaC61H66F2N8O11
Molecular Weight1125.24 g/mol
Exact Mass1124.48
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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoylamino]-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)CCCCCCOc4cccc5c4C(=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/C61H66F2N8O11/c1-61(62,63)38-20-23-43-37(31-38)32-46(66-43)55(76)68-45-24-21-39(65-52(74)19-10-2-3-11-30-82-50-18-12-17-41-54(50)60(81)71(58(41)79)48-27-29-53(75)69-57(48)78)33-40-22-26-47(70(40)59(45)80)56(77)67-44(25-28-51(64)73)49(72)34-42(35-13-6-4-7-14-35)36-15-8-5-9-16-36/h4-9,12-18,20,23,31-32,39-40,42,44-45,47-48,66H,2-3,10-11,19,21-22,24-30,33-34H2,1H3,(H2,64,73)(H,65,74)(H,67,77)(H,68,76)(H,69,75,78)/t39-,40-,44+,45+,47+,48?/m1/s1
InChIKeyIWHNCCPJCLNOBI-KGSQYBLLSA-N
XLogP6.38
TPSA276.34 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001125.24
LogP ≤ 56.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoylamino]-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

N-[3-(3-carbamothioylphenyl)-1-[3-fluoro-2-(fluoromethyl)propyl]indol-6-yl]-3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]propanamide
CID 132137485
N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 134541390
N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 134541392
N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 134541613
N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 134541615
N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 134542302
N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide
CID 138608681
N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]propanamide
CID 138611562
N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 138628558
N-[3-[3-[amino(sulfanyl)methyl]phenyl]-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide
CID 138628564
N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide
CID 138628566
3-[1-(4,4-difluorocyclohexyl)-6-[9-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]nonanoylamino]indol-3-yl]benzamide
CID 138629073

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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoylamino]-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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 165005313) 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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoylamino]-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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoylamino]-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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoylamino]-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)CCCCCCOc4cccc5c4C(=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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is IWHNCCPJCLNOBI-KGSQYBLLSA-N. The full InChI is InChI=1S/C61H66F2N8O11/c1-61(62,63)38-20-23-43-37(31-38)32-46(66-43)55(76)68-45-24-21-39(65-52(74)19-10-2-3-11-30-82-50-18-12-17-41-54(50)60(81)71(58(41)79)48-27-29-53(75)69-57(48)78)33-40-22-26-47(70(40)59(45)80)56(77)67-44(25-28-51(64)73)49(72)34-42(35-13-6-4-7-14-35)36-15-8-5-9-16-36/h4-9,12-18,20,23,31-32,39-40,42,44-45,47-48,66H,2-3,10-11,19,21-22,24-30,33-34H2,1H3,(H2,64,73)(H,65,74)(H,67,77)(H,68,76)(H,69,75,78)/t39-,40-,44+,45+,47+,48?/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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoylamino]-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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 1125.24 g/mol, XLogP of 6.38, 23 rotatable bonds, 6 hydrogen bond donors, and 11 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-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 165005313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).