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

C28H32N2O5 — CID 178195976

IUPAC1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]cyclopropane-1-carboxylic acid
SMILESCN(C(=O)[C@H]1CCCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)O)CC1
InChIInChI=1S/C28H32N2O5/c1-30(28(15-16-28)26(32)33)25(31)22-13-3-2-4-14-24(22)29-27(34)35-17-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23/h5-12,22-24H,2-4,13-17H2,1H3,(H,29,34)(H,32,33)/t22-,24+/m0/s1
InChIKeyCIGFPMGTTNWKKI-LADGPHEKSA-N
MW476.57 g/mol
LogP4.55
Rot. Bonds6

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

1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]cyclopropane-1-carboxylic acid (PubChem CID 178195976) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]cyclopropane-1-carboxylic acid
PubChem CID178195976
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]cyclopropane-1-carboxylic acid
SMILESCN(C(=O)[C@H]1CCCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)O)CC1
InChIInChI=1S/C28H32N2O5/c1-30(28(15-16-28)26(32)33)25(31)22-13-3-2-4-14-24(22)29-27(34)35-17-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23/h5-12,22-24H,2-4,13-17H2,1H3,(H,29,34)(H,32,33)/t22-,24+/m0/s1
InChIKeyCIGFPMGTTNWKKI-LADGPHEKSA-N
XLogP4.55
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid
CID 178191458
4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid
CID 178199282
2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid
CID 178195865
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 86295180
2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid
CID 178196369
5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]pentanoic acid
CID 178194052
2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-propylamino]acetic acid
CID 178198194
2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-(2-hydroxyethyl)amino]acetic acid
CID 178196151
3-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid
CID 178196129

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]cyclopropane-1-carboxylic acid (CID 178195976) is 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]cyclopropane-1-carboxylic acid is CN(C(=O)[C@H]1CCCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C1(C(=O)O)CC1.
What is the InChIKey of 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]cyclopropane-1-carboxylic acid?
The InChIKey is CIGFPMGTTNWKKI-LADGPHEKSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-30(28(15-16-28)26(32)33)25(31)22-13-3-2-4-14-24(22)29-27(34)35-17-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23/h5-12,22-24H,2-4,13-17H2,1H3,(H,29,34)(H,32,33)/t22-,24+/m0/s1.
What are the key properties of 1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]cyclopropane-1-carboxylic acid?
1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 476.57 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 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]-methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178195976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).