cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid

C27H32N2O6 — CID 178195858

IUPACcis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid
SMILESCOC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCCCC[C@H]1C(=O)O
InChIInChI=1S/C27H32N2O6/c1-34-24(25(30)29-23-14-4-2-3-13-21(23)26(31)32)15-28-27(33)35-16-22-19-11-7-5-9-17(19)18-10-6-8-12-20(18)22/h5-12,21-24H,2-4,13-16H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t21-,23+,24?/m1/s1
InChIKeyPBRYCTSOANMTOV-RZVHPXSESA-N
MW480.56 g/mol
LogP3.69
Rot. Bonds8

About cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid

cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 178195858) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid
PubChem CID178195858
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Namecis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid
SMILESCOC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCCCC[C@H]1C(=O)O
InChIInChI=1S/C27H32N2O6/c1-34-24(25(30)29-23-14-4-2-3-13-21(23)26(31)32)15-28-27(33)35-16-22-19-11-7-5-9-17(19)18-10-6-8-12-20(18)22/h5-12,21-24H,2-4,13-16H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t21-,23+,24?/m1/s1
InChIKeyPBRYCTSOANMTOV-RZVHPXSESA-N
XLogP3.69
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191918
cis-(1R,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cycloheptane-1-carboxylic acid
CID 178195850
cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178198609
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-2-methoxypropanoic acid
CID 178196314
cis-(1R,2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178192979
cis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178192915
cis-(1R,2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclopentane-1-carboxylic acid
CID 178196245
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
cis-(1S,2R)-2-[[2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]cyclohexane-1-carboxylic acid
CID 178191904
cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid
CID 178199377

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid (CID 178195858) is cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid is COC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is PBRYCTSOANMTOV-RZVHPXSESA-N. The full InChI is InChI=1S/C27H32N2O6/c1-34-24(25(30)29-23-14-4-2-3-13-21(23)26(31)32)15-28-27(33)35-16-22-19-11-7-5-9-17(19)18-10-6-8-12-20(18)22/h5-12,21-24H,2-4,13-16H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t21-,23+,24?/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid?
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 480.56 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 178195858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).