3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid

C28H34N2O5 — CID 178193936

IUPAC3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)[C@H]1CCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1)CC(=O)O
InChIInChI=1S/C28H34N2O5/c1-2-18(14-26(31)32)16-29-27(33)19-8-7-9-20(15-19)30-28(34)35-17-25-23-12-5-3-10-21(23)22-11-4-6-13-24(22)25/h3-6,10-13,18-20,25H,2,7-9,14-17H2,1H3,(H,29,33)(H,30,34)(H,31,32)/t18?,19-,20+/m0/s1
InChIKeyIBJFWSJQEVWXOT-NRRUETGQSA-N
MW478.59 g/mol
LogP4.70
Rot. Bonds9

About 3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid

3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid (PubChem CID 178193936) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid
PubChem CID178193936
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)[C@H]1CCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1)CC(=O)O
InChIInChI=1S/C28H34N2O5/c1-2-18(14-26(31)32)16-29-27(33)19-8-7-9-20(15-19)30-28(34)35-17-25-23-12-5-3-10-21(23)22-11-4-6-13-24(22)25/h3-6,10-13,18-20,25H,2,7-9,14-17H2,1H3,(H,29,33)(H,30,34)(H,31,32)/t18?,19-,20+/m0/s1
InChIKeyIBJFWSJQEVWXOT-NRRUETGQSA-N
XLogP4.70
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
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 3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid with MolForge

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Related Compounds

5-[[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 165447210
3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoic acid
CID 81064501
(2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
CID 178195460
3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid
CID 178191957
(3R)-3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid
CID 178192127
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191934
(2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylpentanoic acid
CID 178191178
2-(cyclopropylmethyl)-3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]propanoic acid
CID 178192101
3-aminocyclohexane-1-carboxylic acid;3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 70071243
2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-4-methylhexanoic acid
CID 178192100
trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165446007
cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid
CID 178202782

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid (CID 178193936) is 3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid is CCC(CNC(=O)[C@H]1CCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1)CC(=O)O.
What is the InChIKey of 3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid?
The InChIKey is IBJFWSJQEVWXOT-NRRUETGQSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-2-18(14-26(31)32)16-29-27(33)19-8-7-9-20(15-19)30-28(34)35-17-25-23-12-5-3-10-21(23)22-11-4-6-13-24(22)25/h3-6,10-13,18-20,25H,2,7-9,14-17H2,1H3,(H,29,33)(H,30,34)(H,31,32)/t18?,19-,20+/m0/s1.
What are the key properties of 3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid?
3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid has a molecular weight of 478.59 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 178193936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).