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

C28H34N2O5 — CID 178195852

IUPACcis-(1R,2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]cycloheptane-1-carboxylic acid
SMILESCCC(CC(=O)N[C@H]1CCCCC[C@H]1C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H34N2O5/c1-2-18(16-26(31)30-25-15-5-3-4-14-23(25)27(32)33)29-28(34)35-17-24-21-12-8-6-10-19(21)20-11-7-9-13-22(20)24/h6-13,18,23-25H,2-5,14-17H2,1H3,(H,29,34)(H,30,31)(H,32,33)/t18?,23-,25+/m1/s1
InChIKeyXGRUFKMKNWBALE-CYIQGPGPSA-N
MW478.59 g/mol
LogP4.84
Rot. Bonds8

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

cis-(1R,2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]cycloheptane-1-carboxylic acid (PubChem CID 178195852) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is cis-(1R,2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]cycloheptane-1-carboxylic acid
PubChem CID178195852
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Namecis-(1R,2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]cycloheptane-1-carboxylic acid
SMILESCCC(CC(=O)N[C@H]1CCCCC[C@H]1C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H34N2O5/c1-2-18(16-26(31)30-25-15-5-3-4-14-23(25)27(32)33)29-28(34)35-17-24-21-12-8-6-10-19(21)20-11-7-9-13-22(20)24/h6-13,18,23-25H,2-5,14-17H2,1H3,(H,29,34)(H,30,31)(H,32,33)/t18?,23-,25+/m1/s1
InChIKeyXGRUFKMKNWBALE-CYIQGPGPSA-N
XLogP4.84
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid
CID 178199377
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 178193645
cis-(1R,3S)-3-[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
CID 178192418
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
(3R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]pentanoic acid
CID 165466286
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)methyl]butanoylamino]cycloheptane-1-carboxylic acid
CID 178195850
cis-(1R,2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclopentane-1-carboxylic acid
CID 178196245
cis-(1R,2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylhexanoyl]amino]cyclopentane-1-carboxylic acid
CID 178199219
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
cis-(1R,2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178192979

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]cycloheptane-1-carboxylic acid (CID 178195852) is cis-(1R,2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]cycloheptane-1-carboxylic acid is CCC(CC(=O)N[C@H]1CCCCC[C@H]1C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of cis-(1R,2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]cycloheptane-1-carboxylic acid?
The InChIKey is XGRUFKMKNWBALE-CYIQGPGPSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-2-18(16-26(31)30-25-15-5-3-4-14-23(25)27(32)33)29-28(34)35-17-24-21-12-8-6-10-19(21)20-11-7-9-13-22(20)24/h6-13,18,23-25H,2-5,14-17H2,1H3,(H,29,34)(H,30,31)(H,32,33)/t18?,23-,25+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]cycloheptane-1-carboxylic acid?
cis-(1R,2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]cycloheptane-1-carboxylic acid has a molecular weight of 478.59 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 178195852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).