(1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid

C27H30N2O5 — CID 165468018

IUPAC(1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
SMILESC[C@@H](CC(=O)N[C@@H]1C[C@@H]2CC(C(=O)O)C[C@@H]21)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O5/c1-15(10-25(30)29-24-13-16-11-17(26(31)32)12-22(16)24)28-27(33)34-14-23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-9,15-17,22-24H,10-14H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t15-,16-,17?,22-,24+/m0/s1
InChIKeyXNRBCRZVZOFBKY-OQYNBHAJSA-N
MW462.55 g/mol
LogP3.92
Rot. Bonds7

About (1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid

(1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 165468018) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID165468018
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name(1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
SMILESC[C@@H](CC(=O)N[C@@H]1C[C@@H]2CC(C(=O)O)C[C@@H]21)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O5/c1-15(10-25(30)29-24-13-16-11-17(26(31)32)12-22(16)24)28-27(33)34-14-23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-9,15-17,22-24H,10-14H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t15-,16-,17?,22-,24+/m0/s1
InChIKeyXNRBCRZVZOFBKY-OQYNBHAJSA-N
XLogP3.92
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5R,6S)-6-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178191859
cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid
CID 178199377
(1R,5R,6S)-6-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178198863
1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]azetidine-3-carboxylic acid
CID 178193577
trans-(1R,2S)-2-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178196251
(2S)-2-[[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]amino]pentanoic acid
CID 178192892
(1R,3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxycyclopentane-1-carboxylic acid
CID 11624815
(2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178191895
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 178193645
cis-(1R,3S)-3-[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
CID 178192418
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclobutane-1-carboxylic acid
CID 165461494
trans-(1R,2S)-2-[[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193503

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid (CID 165468018) is (1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid is C[C@@H](CC(=O)N[C@@H]1C[C@@H]2CC(C(=O)O)C[C@@H]21)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is XNRBCRZVZOFBKY-OQYNBHAJSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-15(10-25(30)29-24-13-16-11-17(26(31)32)12-22(16)24)28-27(33)34-14-23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)23/h2-9,15-17,22-24H,10-14H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t15-,16-,17?,22-,24+/m0/s1.
What are the key properties of (1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
(1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 165468018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).