(1S,2R,5R)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-[2-[3-[3-[2-[(1S,2R,5R)-3-(benzo[b][1]benzazepine-11-carbonyl)-2-carboxy-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxo-1-phenylethyl]phenyl]phenyl]-2-phenylacetyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C72H60N6O8 — CID 139526531

IUPAC(1S,2R,5R)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-[2-[3-[3-[2-[(1S,2R,5R)-3-(benzo[b][1]benzazepine-11-carbonyl)-2-carboxy-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxo-1-phenylethyl]phenyl]phenyl]-2-phenylacetyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2CC[C@H](CN1C(=O)N1c3ccccc3C=Cc3ccccc31)N2C(=O)C(c1ccccc1)c1cccc(-c2cccc(C(C(=O)N3C[C@H]4CC[C@@H]([C@@H]3C(=O)O)N4C(=O)N3c4ccccc4C=Cc4ccccc43)c3ccccc3)c2)c1
InChIInChI=1S/C72H60N6O8/c79-67(73-43-56-38-40-62(65(73)69(81)82)76(56)72(86)78-59-31-13-9-19-47(59)35-36-48-20-10-14-32-60(48)78)63(49-21-3-1-4-22-49)53-27-15-25-51(41-53)52-26-16-28-54(42-52)64(50-23-5-2-6-24-50)68(80)75-55-37-39-61(75)66(70(83)84)74(44-55)71(85)77-57-29-11-7-17-45(57)33-34-46-18-8-12-30-58(46)77/h1-36,41-42,55-56,61-66H,37-40,43-44H2,(H,81,82)(H,83,84)/t55-,56-,61+,62+,63?,64?,65-,66-/m1/s1
InChIKeySZPNRILDRIQIBE-PNBJPLEQSA-N
MW1137.31 g/mol
LogP12.76
Rot. Bonds9

About (1S,2R,5R)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-[2-[3-[3-[2-[(1S,2R,5R)-3-(benzo[b][1]benzazepine-11-carbonyl)-2-carboxy-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxo-1-phenylethyl]phenyl]phenyl]-2-phenylacetyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1S,2R,5R)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-[2-[3-[3-[2-[(1S,2R,5R)-3-(benzo[b][1]benzazepine-11-carbonyl)-2-carboxy-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxo-1-phenylethyl]phenyl]phenyl]-2-phenylacetyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526531) has the molecular formula C72H60N6O8 and a molecular weight of 1137.31 g/mol. Its IUPAC name is (1S,2R,5R)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-[2-[3-[3-[2-[(1S,2R,5R)-3-(benzo[b][1]benzazepine-11-carbonyl)-2-carboxy-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxo-1-phenylethyl]phenyl]phenyl]-2-phenylacetyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5R)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-[2-[3-[3-[2-[(1S,2R,5R)-3-(benzo[b][1]benzazepine-11-carbonyl)-2-carboxy-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxo-1-phenylethyl]phenyl]phenyl]-2-phenylacetyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139526531
Molecular FormulaC72H60N6O8
Molecular Weight1137.31 g/mol
Exact Mass1136.45
IUPAC Name(1S,2R,5R)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-[2-[3-[3-[2-[(1S,2R,5R)-3-(benzo[b][1]benzazepine-11-carbonyl)-2-carboxy-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxo-1-phenylethyl]phenyl]phenyl]-2-phenylacetyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2CC[C@H](CN1C(=O)N1c3ccccc3C=Cc3ccccc31)N2C(=O)C(c1ccccc1)c1cccc(-c2cccc(C(C(=O)N3C[C@H]4CC[C@@H]([C@@H]3C(=O)O)N4C(=O)N3c4ccccc4C=Cc4ccccc43)c3ccccc3)c2)c1
InChIInChI=1S/C72H60N6O8/c79-67(73-43-56-38-40-62(65(73)69(81)82)76(56)72(86)78-59-31-13-9-19-47(59)35-36-48-20-10-14-32-60(48)78)63(49-21-3-1-4-22-49)53-27-15-25-51(41-53)52-26-16-28-54(42-52)64(50-23-5-2-6-24-50)68(80)75-55-37-39-61(75)66(70(83)84)74(44-55)71(85)77-57-29-11-7-17-45(57)33-34-46-18-8-12-30-58(46)77/h1-36,41-42,55-56,61-66H,37-40,43-44H2,(H,81,82)(H,83,84)/t55-,56-,61+,62+,63?,64?,65-,66-/m1/s1
InChIKeySZPNRILDRIQIBE-PNBJPLEQSA-N
XLogP12.76
TPSA162.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.31
LogP ≤ 512.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,5R)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-[2-[3-[3-[2-[(1S,2R,5R)-3-(benzo[b][1]benzazepine-11-carbonyl)-2-carboxy-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxo-1-phenylethyl]phenyl]phenyl]-2-phenylacetyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526824
(1R,2S,5S)-3-[benzo[b][1]benzazepin-11-yl(hydroxy)methyl]-8-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526977
(1R,2S,5S)-8-(2,2-diphenylacetyl)-3-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526524
(1R,2S,5S)-3,8-bis(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139527070
(1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526827
(1R,2S,5S)-8-[[[3-[2-[(1R,2S,5S)-2-carboxy-8-[ethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxo-1-phenylethyl]phenyl]-(5-methylthiophen-3-yl)methyl]-methylcarbamoyl]-3-(1-hydroxy-2,2-diphenylethyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526753
1-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-diphenylethanone
CID 98176888
(2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid
CID 139448524
(2S)-1-(2,2-diphenylacetyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane
CID 163976857
(1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 139526552
(1R,3R,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 175867549
(2S,5S)-3-(diphenylcarbamoyl)-8-(4-phenyl-1H-imidazole-5-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139527042

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-[2-[3-[3-[2-[(1S,2R,5R)-3-(benzo[b][1]benzazepine-11-carbonyl)-2-carboxy-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxo-1-phenylethyl]phenyl]phenyl]-2-phenylacetyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1S,2R,5R)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-[2-[3-[3-[2-[(1S,2R,5R)-3-(benzo[b][1]benzazepine-11-carbonyl)-2-carboxy-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxo-1-phenylethyl]phenyl]phenyl]-2-phenylacetyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526531) is (1S,2R,5R)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-[2-[3-[3-[2-[(1S,2R,5R)-3-(benzo[b][1]benzazepine-11-carbonyl)-2-carboxy-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxo-1-phenylethyl]phenyl]phenyl]-2-phenylacetyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,5R)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-[2-[3-[3-[2-[(1S,2R,5R)-3-(benzo[b][1]benzazepine-11-carbonyl)-2-carboxy-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxo-1-phenylethyl]phenyl]phenyl]-2-phenylacetyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1S,2R,5R)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-[2-[3-[3-[2-[(1S,2R,5R)-3-(benzo[b][1]benzazepine-11-carbonyl)-2-carboxy-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxo-1-phenylethyl]phenyl]phenyl]-2-phenylacetyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is O=C(O)[C@H]1[C@@H]2CC[C@H](CN1C(=O)N1c3ccccc3C=Cc3ccccc31)N2C(=O)C(c1ccccc1)c1cccc(-c2cccc(C(C(=O)N3C[C@H]4CC[C@@H]([C@@H]3C(=O)O)N4C(=O)N3c4ccccc4C=Cc4ccccc43)c3ccccc3)c2)c1.
What is the InChIKey of (1S,2R,5R)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-[2-[3-[3-[2-[(1S,2R,5R)-3-(benzo[b][1]benzazepine-11-carbonyl)-2-carboxy-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxo-1-phenylethyl]phenyl]phenyl]-2-phenylacetyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is SZPNRILDRIQIBE-PNBJPLEQSA-N. The full InChI is InChI=1S/C72H60N6O8/c79-67(73-43-56-38-40-62(65(73)69(81)82)76(56)72(86)78-59-31-13-9-19-47(59)35-36-48-20-10-14-32-60(48)78)63(49-21-3-1-4-22-49)53-27-15-25-51(41-53)52-26-16-28-54(42-52)64(50-23-5-2-6-24-50)68(80)75-55-37-39-61(75)66(70(83)84)74(44-55)71(85)77-57-29-11-7-17-45(57)33-34-46-18-8-12-30-58(46)77/h1-36,41-42,55-56,61-66H,37-40,43-44H2,(H,81,82)(H,83,84)/t55-,56-,61+,62+,63?,64?,65-,66-/m1/s1.
What are the key properties of (1S,2R,5R)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-[2-[3-[3-[2-[(1S,2R,5R)-3-(benzo[b][1]benzazepine-11-carbonyl)-2-carboxy-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxo-1-phenylethyl]phenyl]phenyl]-2-phenylacetyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1S,2R,5R)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-[2-[3-[3-[2-[(1S,2R,5R)-3-(benzo[b][1]benzazepine-11-carbonyl)-2-carboxy-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxo-1-phenylethyl]phenyl]phenyl]-2-phenylacetyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 1137.31 g/mol, XLogP of 12.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-[2-[3-[3-[2-[(1S,2R,5R)-3-(benzo[b][1]benzazepine-11-carbonyl)-2-carboxy-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxo-1-phenylethyl]phenyl]phenyl]-2-phenylacetyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).