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

C28H32N2O5 — CID 178192892

IUPAC(2S)-2-[[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)C1C[C@H]2C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@H]2C1)C(=O)O
InChIInChI=1S/C28H32N2O5/c1-2-7-24(27(32)33)29-26(31)17-12-16-14-25(22(16)13-17)30-28(34)35-15-23-20-10-5-3-8-18(20)19-9-4-6-11-21(19)23/h3-6,8-11,16-17,22-25H,2,7,12-15H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t16-,17?,22-,24-,25+/m0/s1
InChIKeyNGPYHUIMPOVFGN-YTMLYVHGSA-N
MW476.57 g/mol
LogP4.31
Rot. Bonds8

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

(2S)-2-[[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]amino]pentanoic acid (PubChem CID 178192892) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (2S)-2-[[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]amino]pentanoic acid
PubChem CID178192892
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(2S)-2-[[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)C1C[C@H]2C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@H]2C1)C(=O)O
InChIInChI=1S/C28H32N2O5/c1-2-7-24(27(32)33)29-26(31)17-12-16-14-25(22(16)13-17)30-28(34)35-15-23-20-10-5-3-8-18(20)19-9-4-6-11-21(19)23/h3-6,8-11,16-17,22-25H,2,7,12-15H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t16-,17?,22-,24-,25+/m0/s1
InChIKeyNGPYHUIMPOVFGN-YTMLYVHGSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid
CID 178193761
1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]azetidine-3-carboxylic acid
CID 178193577
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]hexanoic acid
CID 178191084
2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutanecarbonyl]amino]-4-methoxy-4-methylpentanoic acid
CID 165461257
(1S,5S,6R)-6-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
CID 165468018
(1R,5R,6S)-6-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178191859
1-[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]-3-hydroxyazetidine-3-carboxylic acid
CID 178198658
2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-4-methylhexanoic acid
CID 178192100
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]butanoic acid
CID 178195867
(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
(2S)-3-(dimethylamino)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]amino]propanoic acid
CID 178192475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]amino]pentanoic acid (CID 178192892) is (2S)-2-[[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]amino]pentanoic acid is CCC[C@H](NC(=O)C1C[C@H]2C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@H]2C1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]amino]pentanoic acid?
The InChIKey is NGPYHUIMPOVFGN-YTMLYVHGSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-2-7-24(27(32)33)29-26(31)17-12-16-14-25(22(16)13-17)30-28(34)35-15-23-20-10-5-3-8-18(20)19-9-4-6-11-21(19)23/h3-6,8-11,16-17,22-25H,2,7,12-15H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t16-,17?,22-,24-,25+/m0/s1.
What are the key properties of (2S)-2-[[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]amino]pentanoic acid?
(2S)-2-[[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]amino]pentanoic acid has a molecular weight of 476.57 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,5S,6R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 178192892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).