5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid

C27H32N2O5 — CID 178191909

IUPAC5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H32N2O5/c30-25(31)15-7-8-16-28-26(32)22-13-5-6-14-24(22)29-27(33)34-17-23-20-11-3-1-9-18(20)19-10-2-4-12-21(19)23/h1-4,9-12,22-24H,5-8,13-17H2,(H,28,32)(H,29,33)(H,30,31)/t22-,24+/m0/s1
InChIKeyKHPICKRSDNSDFB-LADGPHEKSA-N
MW464.56 g/mol
LogP4.45
Rot. Bonds9

About 5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid

5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid (PubChem CID 178191909) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid
PubChem CID178191909
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H32N2O5/c30-25(31)15-7-8-16-28-26(32)22-13-5-6-14-24(22)29-27(33)34-17-23-20-11-3-1-9-18(20)19-10-2-4-12-21(19)23/h1-4,9-12,22-24H,5-8,13-17H2,(H,28,32)(H,29,33)(H,30,31)/t22-,24+/m0/s1
InChIKeyKHPICKRSDNSDFB-LADGPHEKSA-N
XLogP4.45
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-2,2-dimethylbutanoic acid
CID 165484240
6-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]hexanoic acid
CID 178195515
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)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid
CID 178191914
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 86295180
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid
CID 178198425
5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]pentanoic acid
CID 178194052
4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid
CID 178199282
3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid
CID 178202829
4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-2-methoxybutanoic acid
CID 178191484

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid?
The IUPAC name of 5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid (CID 178191909) is 5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid?
The canonical SMILES for 5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid is O=C(O)CCCCNC(=O)[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid?
The InChIKey is KHPICKRSDNSDFB-LADGPHEKSA-N. The full InChI is InChI=1S/C27H32N2O5/c30-25(31)15-7-8-16-28-26(32)22-13-5-6-14-24(22)29-27(33)34-17-23-20-11-3-1-9-18(20)19-10-2-4-12-21(19)23/h1-4,9-12,22-24H,5-8,13-17H2,(H,28,32)(H,29,33)(H,30,31)/t22-,24+/m0/s1.
What are the key properties of 5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid?
5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid has a molecular weight of 464.56 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid is sourced from PubChem (CID 178191909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).