2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid

C40H42N2O14 — CID 121376194

IUPAC2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(/C=C/CO)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](CC(=O)O)[C@@H](CC(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C40H42N2O14/c1-53-38(51)37-28(19-35(47)48)27(18-34(45)46)29(20-36(49)50)39(56-37)55-32-13-12-22(7-6-16-43)17-31(32)42-33(44)14-15-41-40(52)54-21-30-25-10-4-2-8-23(25)24-9-3-5-11-26(24)30/h2-13,17,27-30,37,39,43H,14-16,18-21H2,1H3,(H,41,52)(H,42,44)(H,45,46)(H,47,48)(H,49,50)/b7-6+/t27-,28-,29+,37-,39+/m0/s1
InChIKeyJOKYLYNTMWQOHX-UROQRPMMSA-N
MW774.78 g/mol
LogP4.11
Rot. Bonds17

About 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid

2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid (PubChem CID 121376194) has the molecular formula C40H42N2O14 and a molecular weight of 774.78 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
PubChem CID121376194
Molecular FormulaC40H42N2O14
Molecular Weight774.78 g/mol
Exact Mass774.26
IUPAC Name2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(/C=C/CO)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](CC(=O)O)[C@@H](CC(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C40H42N2O14/c1-53-38(51)37-28(19-35(47)48)27(18-34(45)46)29(20-36(49)50)39(56-37)55-32-13-12-22(7-6-16-43)17-31(32)42-33(44)14-15-41-40(52)54-21-30-25-10-4-2-8-23(25)24-9-3-5-11-26(24)30/h2-13,17,27-30,37,39,43H,14-16,18-21H2,1H3,(H,41,52)(H,42,44)(H,45,46)(H,47,48)(H,49,50)/b7-6+/t27-,28-,29+,37-,39+/m0/s1
InChIKeyJOKYLYNTMWQOHX-UROQRPMMSA-N
XLogP4.11
TPSA244.32 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.78
LogP ≤ 54.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid with MolForge

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Related Compounds

2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
CID 129073262
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate
CID 158320920
[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate
CID 118191071
methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate
CID 159870852
methyl (2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 129079935
methyl 3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 72569808
(2S,3S,4S,5R,6S)-6-[4-(chloromethyl)-2-[3-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-tris(prop-2-enoxycarbonyloxy)oxane-2-carboxylic acid
CID 170354412
(2S,3S,4S,5R,6S)-6-[4-(chloromethyl)-2-[3-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-tris(prop-2-enoxycarbonyloxy)oxane-2-carboxylic acid
CID 170354413
9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170492122
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]acetic acid
CID 162720748
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetic acid;propane
CID 143718788
9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate
CID 170493193

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid?
The IUPAC name of 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid (CID 121376194) is 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid is COC(=O)[C@H]1O[C@@H](Oc2ccc(/C=C/CO)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](CC(=O)O)[C@@H](CC(=O)O)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid?
The InChIKey is JOKYLYNTMWQOHX-UROQRPMMSA-N. The full InChI is InChI=1S/C40H42N2O14/c1-53-38(51)37-28(19-35(47)48)27(18-34(45)46)29(20-36(49)50)39(56-37)55-32-13-12-22(7-6-16-43)17-31(32)42-33(44)14-15-41-40(52)54-21-30-25-10-4-2-8-23(25)24-9-3-5-11-26(24)30/h2-13,17,27-30,37,39,43H,14-16,18-21H2,1H3,(H,41,52)(H,42,44)(H,45,46)(H,47,48)(H,49,50)/b7-6+/t27-,28-,29+,37-,39+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid?
2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid has a molecular weight of 774.78 g/mol, XLogP of 4.11, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid is sourced from PubChem (CID 121376194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).