(1S,2S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C42H38N2O5 — CID 102389956

IUPAC(1S,2S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCOc1ccc(C(NC[C@@H]2[C@H]3CN[C@@](C(=O)O)(C(=O)OCC4c5ccccc5-c5ccccc54)[C@@H]23)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H38N2O5/c1-48-30-22-20-29(21-23-30)41(27-12-4-2-5-13-27,28-14-6-3-7-15-28)43-24-35-36-25-44-42(38(35)36,39(45)46)40(47)49-26-37-33-18-10-8-16-31(33)32-17-9-11-19-34(32)37/h2-23,35-38,43-44H,24-26H2,1H3,(H,45,46)/t35-,36-,38+,42+/m1/s1
InChIKeyRLTNCRZSLRFXJM-AJDKCWCUSA-N
MW650.78 g/mol
LogP6.22
Rot. Bonds11

About (1S,2S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1S,2S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 102389956) has the molecular formula C42H38N2O5 and a molecular weight of 650.78 g/mol. Its IUPAC name is (1S,2S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID102389956
Molecular FormulaC42H38N2O5
Molecular Weight650.78 g/mol
Exact Mass650.28
IUPAC Name(1S,2S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCOc1ccc(C(NC[C@@H]2[C@H]3CN[C@@](C(=O)O)(C(=O)OCC4c5ccccc5-c5ccccc54)[C@@H]23)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H38N2O5/c1-48-30-22-20-29(21-23-30)41(27-12-4-2-5-13-27,28-14-6-3-7-15-28)43-24-35-36-25-44-42(38(35)36,39(45)46)40(47)49-26-37-33-18-10-8-16-31(33)32-17-9-11-19-34(32)37/h2-23,35-38,43-44H,24-26H2,1H3,(H,45,46)/t35-,36-,38+,42+/m1/s1
InChIKeyRLTNCRZSLRFXJM-AJDKCWCUSA-N
XLogP6.22
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid
CID 102389959
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid
CID 11422318
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 163335635
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid
CID 130470206
3-tert-butyl-2-(9H-fluoren-9-ylmethoxycarbonyl)azetidine-2,4-dicarboxylic acid
CID 69337839
1,1-diphenylethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate
CID 91382042
9H-fluoren-9-ylmethyl (1S,2S,5S,6S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 100974341
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate
CID 97294827
9H-fluoren-9-ylmethyl N-[6-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4,5-tetrahydroxyhexyl]carbamate
CID 58687725
9H-fluoren-9-ylmethyl 1-aminocyclohexane-1-carboxylate
CID 71433298
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid
CID 57363323
9H-fluoren-9-ylmethyl (4-methoxyphenyl)methyl carbonate
CID 173166332

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1S,2S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 102389956) is (1S,2S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1S,2S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is COc1ccc(C(NC[C@@H]2[C@H]3CN[C@@](C(=O)O)(C(=O)OCC4c5ccccc5-c5ccccc54)[C@@H]23)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (1S,2S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is RLTNCRZSLRFXJM-AJDKCWCUSA-N. The full InChI is InChI=1S/C42H38N2O5/c1-48-30-22-20-29(21-23-30)41(27-12-4-2-5-13-27,28-14-6-3-7-15-28)43-24-35-36-25-44-42(38(35)36,39(45)46)40(47)49-26-37-33-18-10-8-16-31(33)32-17-9-11-19-34(32)37/h2-23,35-38,43-44H,24-26H2,1H3,(H,45,46)/t35-,36-,38+,42+/m1/s1.
What are the key properties of (1S,2S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1S,2S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 650.78 g/mol, XLogP of 6.22, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 102389956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).