(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

C54H63ClN4O19 — CID 170354412

IUPAC(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
SMILESC=CCOC(=O)O[C@@H]1[C@@H](OC(=O)OCC=C)[C@H](Oc2ccc(CCl)cc2NC(=O)CCNC(=O)[C@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OC(C)(C)C)O[C@H](C(=O)O)[C@H]1OC(=O)OCC=C
InChIInChI=1S/C54H63ClN4O19/c1-7-26-69-51(66)75-42-43(76-52(67)70-27-8-2)45(77-53(68)71-28-9-3)48(74-44(42)47(62)63)73-40-22-21-32(30-55)29-39(40)58-41(60)23-25-56-46(61)38(59-50(65)78-54(4,5)6)20-14-15-24-57-49(64)72-31-37-35-18-12-10-16-33(35)34-17-11-13-19-36(34)37/h7-13,16-19,21-22,29,37-38,42-45,48H,1-3,14-15,20,23-28,30-31H2,4-6H3,(H,56,61)(H,57,64)(H,58,60)(H,59,65)(H,62,63)/t38-,42-,43-,44-,45+,48+/m0/s1
InChIKeyMWRWDSQSZFGZHS-ODEIEJLMSA-N
MW1107.56 g/mol
LogP7.78
Rot. Bonds26

About (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

(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 (PubChem CID 170354412) has the molecular formula C54H63ClN4O19 and a molecular weight of 1107.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170354412
Molecular FormulaC54H63ClN4O19
Molecular Weight1107.56 g/mol
Exact Mass1106.38
IUPAC Name(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
SMILESC=CCOC(=O)O[C@@H]1[C@@H](OC(=O)OCC=C)[C@H](Oc2ccc(CCl)cc2NC(=O)CCNC(=O)[C@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OC(C)(C)C)O[C@H](C(=O)O)[C@H]1OC(=O)OCC=C
InChIInChI=1S/C54H63ClN4O19/c1-7-26-69-51(66)75-42-43(76-52(67)70-27-8-2)45(77-53(68)71-28-9-3)48(74-44(42)47(62)63)73-40-22-21-32(30-55)29-39(40)58-41(60)23-25-56-46(61)38(59-50(65)78-54(4,5)6)20-14-15-24-57-49(64)72-31-37-35-18-12-10-16-33(35)34-17-11-13-19-36(34)37/h7-13,16-19,21-22,29,37-38,42-45,48H,1-3,14-15,20,23-28,30-31H2,4-6H3,(H,56,61)(H,57,64)(H,58,60)(H,59,65)(H,62,63)/t38-,42-,43-,44-,45+,48+/m0/s1
InChIKeyMWRWDSQSZFGZHS-ODEIEJLMSA-N
XLogP7.78
TPSA297.21 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.56
LogP ≤ 57.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)amino]hexan-2-yl]carbamate
CID 11422238
prop-2-enyl (2S,3S,4S,5R,6S)-6-[4-[[4-[2-[2-chloro-4-[6-(4-fluorophenyl)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]-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-carboxylate;2,2,2-trifluoroacetate
CID 170354290
tert-butyl N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 101498622
prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 158278518
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 172908447
tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 135353468
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
[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
tert-butyl N-[(2S)-1-[4-[(4-aminophenyl)diazenyl]anilino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 122216774

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCOC(=O)O[C@@H]1[C@@H](OC(=O)OCC=C)[C@H](Oc2ccc(CCl)cc2NC(=O)CCNC(=O)[C@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OC(C)(C)C)O[C@H](C(=O)O)[C@H]1OC(=O)OCC=C.
What is the InChIKey of (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?
The InChIKey is MWRWDSQSZFGZHS-ODEIEJLMSA-N. The full InChI is InChI=1S/C54H63ClN4O19/c1-7-26-69-51(66)75-42-43(76-52(67)70-27-8-2)45(77-53(68)71-28-9-3)48(74-44(42)47(62)63)73-40-22-21-32(30-55)29-39(40)58-41(60)23-25-56-46(61)38(59-50(65)78-54(4,5)6)20-14-15-24-57-49(64)72-31-37-35-18-12-10-16-33(35)34-17-11-13-19-36(34)37/h7-13,16-19,21-22,29,37-38,42-45,48H,1-3,14-15,20,23-28,30-31H2,4-6H3,(H,56,61)(H,57,64)(H,58,60)(H,59,65)(H,62,63)/t38-,42-,43-,44-,45+,48+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1107.56 g/mol, XLogP of 7.78, 26 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170354412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).