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

C28H32N2O5 — CID 178191859

IUPAC(1R,5R,6S)-6-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1C[C@H]2CC(C(=O)O)C[C@H]21
InChIInChI=1S/C28H32N2O5/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/h2-9,16-18,23-25H,10-15H2,1H3,(H,29,34)(H,30,31)(H,32,33)/t16?,17-,18?,23-,25+/m1/s1
InChIKeyTZWJFXPOSBEXKJ-GXGINQDDSA-N
MW476.57 g/mol
LogP4.17
Rot. Bonds8

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

(1R,5R,6S)-6-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 178191859) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (1R,5R,6S)-6-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,5R,6S)-6-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID178191859
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(1R,5R,6S)-6-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1C[C@H]2CC(C(=O)O)C[C@H]21
InChIInChI=1S/C28H32N2O5/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/h2-9,16-18,23-25H,10-15H2,1H3,(H,29,34)(H,30,31)(H,32,33)/t16?,17-,18?,23-,25+/m1/s1
InChIKeyTZWJFXPOSBEXKJ-GXGINQDDSA-N
XLogP4.17
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
trans-(1R,2S)-2-[[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193520
(2S)-2-[[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]amino]pentanoic acid
CID 178192892
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191918
(1R,3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxycyclopentane-1-carboxylic acid
CID 11624815
1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid
CID 178198658
(2R,4R)-1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178193658
trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193406
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]azetidine-3-carboxylic acid
CID 165494853

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-6-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (1R,5R,6S)-6-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid (CID 178191859) is (1R,5R,6S)-6-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1R,5R,6S)-6-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (1R,5R,6S)-6-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid is CC(CCNC(=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-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is TZWJFXPOSBEXKJ-GXGINQDDSA-N. The full InChI is InChI=1S/C28H32N2O5/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/h2-9,16-18,23-25H,10-15H2,1H3,(H,29,34)(H,30,31)(H,32,33)/t16?,17-,18?,23-,25+/m1/s1.
What are the key properties of (1R,5R,6S)-6-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid?
(1R,5R,6S)-6-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 476.57 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-6-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 178191859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).