cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid

C27H32N2O5 — CID 178199377

IUPACcis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid
SMILESC[C@@H](CC(=O)N[C@H]1CCCCC[C@H]1C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H32N2O5/c1-17(15-25(30)29-24-14-4-2-3-13-22(24)26(31)32)28-27(33)34-16-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23/h5-12,17,22-24H,2-4,13-16H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t17-,22+,24-/m0/s1
InChIKeySFJPLVRGGRVRLU-YJGRUCBDSA-N
MW464.56 g/mol
LogP4.45
Rot. Bonds7

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

cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 178199377) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid
PubChem CID178199377
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Namecis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid
SMILESC[C@@H](CC(=O)N[C@H]1CCCCC[C@H]1C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H32N2O5/c1-17(15-25(30)29-24-14-4-2-3-13-22(24)26(31)32)28-27(33)34-16-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23/h5-12,17,22-24H,2-4,13-16H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t17-,22+,24-/m0/s1
InChIKeySFJPLVRGGRVRLU-YJGRUCBDSA-N
XLogP4.45
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 178193645
cis-(1R,2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]cycloheptane-1-carboxylic acid
CID 178195852
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
trans-(1R,2S)-2-[[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193503
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-[[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-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178192979
(1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
CID 165468018

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid (CID 178199377) is cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid is C[C@@H](CC(=O)N[C@H]1CCCCC[C@H]1C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is SFJPLVRGGRVRLU-YJGRUCBDSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-17(15-25(30)29-24-14-4-2-3-13-22(24)26(31)32)28-27(33)34-16-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23/h5-12,17,22-24H,2-4,13-16H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t17-,22+,24-/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid?
cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 464.56 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 178199377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).