1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid

C27H30N2O5 — CID 178191458

IUPAC1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(N[C@@H]1CCCCC[C@@H]1C(=O)NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O5/c30-24(29-27(14-15-27)25(31)32)21-12-2-1-3-13-23(21)28-26(33)34-16-22-19-10-6-4-8-17(19)18-9-5-7-11-20(18)22/h4-11,21-23H,1-3,12-16H2,(H,28,33)(H,29,30)(H,31,32)/t21-,23+/m0/s1
InChIKeyWIMMHBXPUXOYCY-JTHBVZDNSA-N
MW462.55 g/mol
LogP4.21
Rot. Bonds6

About 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid

1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 178191458) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID178191458
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(N[C@@H]1CCCCC[C@@H]1C(=O)NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O5/c30-24(29-27(14-15-27)25(31)32)21-12-2-1-3-13-23(21)28-26(33)34-16-22-19-10-6-4-8-17(19)18-9-5-7-11-20(18)22/h4-11,21-23H,1-3,12-16H2,(H,28,33)(H,29,30)(H,31,32)/t21-,23+/m0/s1
InChIKeyWIMMHBXPUXOYCY-JTHBVZDNSA-N
XLogP4.21
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid
CID 178196369
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
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
cis-(1S,2R)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 178191921
cis-(1S,2R)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 178191579
1-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid
CID 165468000
1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]cyclopropane-1-carboxylic acid
CID 178195976
1-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]cyclopropane-1-carboxylic acid
CID 178195666
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 86295180
2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 165485531
(2R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]butanoic acid
CID 178195867

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid (CID 178191458) is 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid is O=C(N[C@@H]1CCCCC[C@@H]1C(=O)NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is WIMMHBXPUXOYCY-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H30N2O5/c30-24(29-27(14-15-27)25(31)32)21-12-2-1-3-13-23(21)28-26(33)34-16-22-19-10-6-4-8-17(19)18-9-5-7-11-20(18)22/h4-11,21-23H,1-3,12-16H2,(H,28,33)(H,29,30)(H,31,32)/t21-,23+/m0/s1.
What are the key properties of 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178191458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).