3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid

C27H30N2O5 — CID 178199011

IUPAC3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid
SMILESCCC(CC(=O)O)NC(=O)[C@]12C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]1C2
InChIInChI=1S/C27H30N2O5/c1-2-17(12-24(30)31)28-25(32)27-13-16(27)11-18(14-27)29-26(33)34-15-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,16-18,23H,2,11-15H2,1H3,(H,28,32)(H,29,33)(H,30,31)/t16-,17?,18+,27+/m0/s1
InChIKeyJTRXWZMHSDHUNH-ZQDVKJDNSA-N
MW462.55 g/mol
LogP4.06
Rot. Bonds8

About 3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid

3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid (PubChem CID 178199011) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid
PubChem CID178199011
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid
SMILESCCC(CC(=O)O)NC(=O)[C@]12C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]1C2
InChIInChI=1S/C27H30N2O5/c1-2-17(12-24(30)31)28-25(32)27-13-16(27)11-18(14-27)29-26(33)34-15-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,16-18,23H,2,11-15H2,1H3,(H,28,32)(H,29,33)(H,30,31)/t16-,17?,18+,27+/m0/s1
InChIKeyJTRXWZMHSDHUNH-ZQDVKJDNSA-N
XLogP4.06
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]-3-methoxypropanoic acid
CID 178193627
2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]acetic acid
CID 178198494
cis-(1S,3R)-3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 178192652
2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-propan-2-ylamino]acetic acid
CID 178193254
(2S)-2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-methylamino]propanoic acid
CID 178191825
(3R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]pentanoic acid
CID 165466286
(1R,3R,5R)-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]bicyclo[3.1.0]hexane-1-carboxylic acid
CID 178192576
3-[1-[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]azetidin-3-yl]propanoic acid
CID 178202494
(3R)-3-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]amino]pentanoic acid
CID 178196476
2-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 178192798
cis-(1R,3S)-3-[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
CID 178192418
3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid
CID 178193936

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid?
The IUPAC name of 3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid (CID 178199011) is 3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid?
The canonical SMILES for 3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid is CCC(CC(=O)O)NC(=O)[C@]12C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]1C2.
What is the InChIKey of 3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid?
The InChIKey is JTRXWZMHSDHUNH-ZQDVKJDNSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-2-17(12-24(30)31)28-25(32)27-13-16(27)11-18(14-27)29-26(33)34-15-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,16-18,23H,2,11-15H2,1H3,(H,28,32)(H,29,33)(H,30,31)/t16-,17?,18+,27+/m0/s1.
What are the key properties of 3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid?
3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid has a molecular weight of 462.55 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 178199011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).