(1R,5R,6S)-6-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid

C28H30N2O5 — CID 178198863

IUPAC(1R,5R,6S)-6-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
SMILESC/C(=C\CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1C[C@H]2CC(C(=O)O)C[C@H]21
InChIInChI=1S/C28H30N2O5/c1-16(26(31)30-25-14-17-12-18(27(32)33)13-23(17)25)10-11-29-28(34)35-15-24-21-8-4-2-6-19(21)20-7-3-5-9-22(20)24/h2-10,17-18,23-25H,11-15H2,1H3,(H,29,34)(H,30,31)(H,32,33)/b16-10+/t17-,18?,23-,25+/m1/s1
InChIKeyWCQKFWUMFRRFAW-AZZMVIISSA-N
MW474.56 g/mol
LogP4.09
Rot. Bonds7

About (1R,5R,6S)-6-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid

(1R,5R,6S)-6-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 178198863) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (1R,5R,6S)-6-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,5R,6S)-6-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID178198863
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name(1R,5R,6S)-6-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
SMILESC/C(=C\CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1C[C@H]2CC(C(=O)O)C[C@H]21
InChIInChI=1S/C28H30N2O5/c1-16(26(31)30-25-14-17-12-18(27(32)33)13-23(17)25)10-11-29-28(34)35-15-24-21-8-4-2-6-19(21)20-7-3-5-9-22(20)24/h2-10,17-18,23-25H,11-15H2,1H3,(H,29,34)(H,30,31)(H,32,33)/b16-10+/t17-,18?,23-,25+/m1/s1
InChIKeyWCQKFWUMFRRFAW-AZZMVIISSA-N
XLogP4.09
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
(1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
CID 165468018
1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]azetidine-3-carboxylic acid
CID 178193577
(1R,3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxycyclopentane-1-carboxylic acid
CID 11624815
(3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid
CID 165498297
1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid
CID 178198658
(2S)-2-[[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]amino]pentanoic acid
CID 178192892
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
(E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid
CID 178193261
cis-(1S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3,3,3-trifluoropropanoyl]amino]cyclopentane-1-carboxylic acid
CID 178192890
cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191945
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclobutane-1-carboxylic acid
CID 165461494

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-6-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (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) is (1R,5R,6S)-6-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1R,5R,6S)-6-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (1R,5R,6S)-6-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid is C/C(=C\CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1C[C@H]2CC(C(=O)O)C[C@H]21.
What is the InChIKey of (1R,5R,6S)-6-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is WCQKFWUMFRRFAW-AZZMVIISSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-16(26(31)30-25-14-17-12-18(27(32)33)13-23(17)25)10-11-29-28(34)35-15-24-21-8-4-2-6-19(21)20-7-3-5-9-22(20)24/h2-10,17-18,23-25H,11-15H2,1H3,(H,29,34)(H,30,31)(H,32,33)/b16-10+/t17-,18?,23-,25+/m1/s1.
What are the key properties of (1R,5R,6S)-6-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
(1R,5R,6S)-6-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 474.56 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-6-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 178198863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).