1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C60H84N6O6 — CID 144657565

IUPAC1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CC(=O)N(c1cccc(OC(=O)C2(NCC(=O)N(c3ccccc3)C3C[C@H]4CCC[C@@H](C3)N4C3C[C@H]4CCC[C@@H](C3)C4)CC2)c1)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@@H]2CCC[C@H](CC2)C1
InChIInChI=1S/C60H84N6O6/c67-56(65(44-14-2-1-3-15-44)52-33-45-16-6-17-46(34-52)64(45)51-31-42-12-5-13-43(28-42)32-51)38-61-60(25-26-60)59(71)72-54-21-8-20-49(37-54)66(57(68)39-62-27-9-22-55(62)58(69)70)53-35-47-18-7-19-48(36-53)63(47)50-29-40-10-4-11-41(30-50)24-23-40/h1-3,8,14-15,20-21,37,40-43,45-48,50-53,55,61H,4-7,9-13,16-19,22-36,38-39H2,(H,69,70)/t40-,41-,42-,43+,45-,46+,47-,48+,51?,52?,53?,55?/m1/s1
InChIKeyQIAJQLLRRVYVPQ-DXYIYTFUSA-N
MW985.37 g/mol
LogP9.73
Rot. Bonds14

About 1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 144657565) has the molecular formula C60H84N6O6 and a molecular weight of 985.37 g/mol. Its IUPAC name is 1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID144657565
Molecular FormulaC60H84N6O6
Molecular Weight985.37 g/mol
Exact Mass984.65
IUPAC Name1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CC(=O)N(c1cccc(OC(=O)C2(NCC(=O)N(c3ccccc3)C3C[C@H]4CCC[C@@H](C3)N4C3C[C@H]4CCC[C@@H](C3)C4)CC2)c1)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@@H]2CCC[C@H](CC2)C1
InChIInChI=1S/C60H84N6O6/c67-56(65(44-14-2-1-3-15-44)52-33-45-16-6-17-46(34-52)64(45)51-31-42-12-5-13-43(28-42)32-51)38-61-60(25-26-60)59(71)72-54-21-8-20-49(37-54)66(57(68)39-62-27-9-22-55(62)58(69)70)53-35-47-18-7-19-48(36-53)63(47)50-29-40-10-4-11-41(30-50)24-23-40/h1-3,8,14-15,20-21,37,40-43,45-48,50-53,55,61H,4-7,9-13,16-19,22-36,38-39H2,(H,69,70)/t40-,41-,42-,43+,45-,46+,47-,48+,51?,52?,53?,55?/m1/s1
InChIKeyQIAJQLLRRVYVPQ-DXYIYTFUSA-N
XLogP9.73
TPSA125.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.37
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 144657565) is 1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1CC(=O)N(c1cccc(OC(=O)C2(NCC(=O)N(c3ccccc3)C3C[C@H]4CCC[C@@H](C3)N4C3C[C@H]4CCC[C@@H](C3)C4)CC2)c1)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@@H]2CCC[C@H](CC2)C1.
What is the InChIKey of 1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QIAJQLLRRVYVPQ-DXYIYTFUSA-N. The full InChI is InChI=1S/C60H84N6O6/c67-56(65(44-14-2-1-3-15-44)52-33-45-16-6-17-46(34-52)64(45)51-31-42-12-5-13-43(28-42)32-51)38-61-60(25-26-60)59(71)72-54-21-8-20-49(37-54)66(57(68)39-62-27-9-22-55(62)58(69)70)53-35-47-18-7-19-48(36-53)63(47)50-29-40-10-4-11-41(30-50)24-23-40/h1-3,8,14-15,20-21,37,40-43,45-48,50-53,55,61H,4-7,9-13,16-19,22-36,38-39H2,(H,69,70)/t40-,41-,42-,43+,45-,46+,47-,48+,51?,52?,53?,55?/m1/s1.
What are the key properties of 1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 985.37 g/mol, XLogP of 9.73, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[N-[(1S,5R)-9-[(1R,5R)-3-bicyclo[3.3.2]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[1-[[2-(N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropanecarbonyl]oxyanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 144657565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).