cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid

C28H34N2O5 — CID 178193645

IUPACcis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)C(CC(=O)N[C@H]1CCCC[C@H]1C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H34N2O5/c1-17(2)25(15-26(31)29-24-14-8-7-13-22(24)27(32)33)30-28(34)35-16-23-20-11-5-3-9-18(20)19-10-4-6-12-21(19)23/h3-6,9-12,17,22-25H,7-8,13-16H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)/t22-,24+,25?/m1/s1
InChIKeyAXWGQWSESPHHPN-JNLGJKASSA-N
MW478.59 g/mol
LogP4.70
Rot. Bonds8

About cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 178193645) 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)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID178193645
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Namecis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)C(CC(=O)N[C@H]1CCCC[C@H]1C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H34N2O5/c1-17(2)25(15-26(31)29-24-14-8-7-13-22(24)27(32)33)30-28(34)35-16-23-20-11-5-3-9-18(20)19-10-4-6-12-21(19)23/h3-6,9-12,17,22-25H,7-8,13-16H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)/t22-,24+,25?/m1/s1
InChIKeyAXWGQWSESPHHPN-JNLGJKASSA-N
XLogP4.70
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 ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid with MolForge

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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)pentanoylamino]cycloheptane-1-carboxylic acid
CID 178195852
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
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
(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-2-methylpiperidine-3-carboxylic acid
CID 165448778
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 178194080
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191918
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178198609
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)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid (CID 178193645) is cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid is CC(C)C(CC(=O)N[C@H]1CCCC[C@H]1C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is AXWGQWSESPHHPN-JNLGJKASSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-17(2)25(15-26(31)29-24-14-8-7-13-22(24)27(32)33)30-28(34)35-16-23-20-11-5-3-9-18(20)19-10-4-6-12-21(19)23/h3-6,9-12,17,22-25H,7-8,13-16H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)/t22-,24+,25?/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 478.59 g/mol, XLogP of 4.70, 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)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 178193645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).