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 — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 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

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 (PubChem CID 170354290) has the molecular formula C114H119ClF4N10O28S and a molecular weight of 2220.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	170354290
Molecular Formula	C114H119ClF4N10O28S
Molecular Weight	2220.76 g/mol
Exact Mass	2218.75
IUPAC Name	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
SMILES	C=CCOC(=O)O[C@@H]1[C@@H](OC(=O)OCC=C)[C@H](Oc2ccc(C[N+]3(C)CCN(CCOc4ccc(-c5c(-c6ccc(F)cc6)sc6ncnc(O[C@H](Cc7ccccc7OCc7ccnc(-c8ccccc8OC)n7)C(=O)OCc7ccc(OC)cc7)c56)c(C)c4Cl)CC3)cc2NC(=O)CCNC(=O)[C@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OC(C)(C)C)O[C@H](C(=O)OCC=C)[C@H]1OC(=O)OCC=C.O=C([O-])C(F)(F)F
InChI	InChI=1S/C112H118ClFN10O26S.C2HF3O2/c1-12-57-137-105(128)97-95(147-109(131)138-58-13-2)96(148-110(132)139-59-14-3)98(149-111(133)140-60-15-4)106(146-97)145-88-45-37-71(62-85(88)121-91(125)48-51-116-101(126)84(122-108(130)150-112(6,7)8)32-24-25-49-117-107(129)143-67-83-80-29-19-17-27-78(80)79-28-18-20-30-81(79)83)64-124(9)55-52-123(53-56-124)54-61-136-89-46-44-77(69(5)94(89)113)92-93-102(118-68-119-103(93)151-99(92)72-38-40-74(114)41-39-72)144-90(104(127)142-65-70-35-42-76(134-10)43-36-70)63-73-26-16-22-33-86(73)141-66-75-47-50-115-100(120-75)82-31-21-23-34-87(82)135-11;3-2(4,5)1(6)7/h12-23,26-31,33-47,50,62,68,83-84,90,95-98,106H,1-4,24-25,32,48-49,51-61,63-67H2,5-11H3,(H3-,116,117,121,122,125,126,129,130);(H,6,7)/t84-,90+,95-,96-,97-,98+,106+;/m0./s1
InChIKey	IXBWNUUWTRLDOR-HQWGSSRNSA-N
XLogP	17.56
TPSA	453.59 Å²
H-Bond Donors	4
H-Bond Acceptors	34
Rotatable Bonds	48
Heavy Atoms	158
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2220.76
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCOC(=O)O[C@@H]1[C@@H](OC(=O)OCC=C)[C@H](Oc2ccc(C[N+]3(C)CCN(CCOc4ccc(-c5c(-c6ccc(F)cc6)sc6ncnc(O[C@H](Cc7ccccc7OCc7ccnc(-c8ccccc8OC)n7)C(=O)OCc7ccc(OC)cc7)c56)c(C)c4Cl)CC3)cc2NC(=O)CCNC(=O)[C@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OC(C)(C)C)O[C@H](C(=O)OCC=C)[C@H]1OC(=O)OCC=C.O=C([O-])C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is IXBWNUUWTRLDOR-HQWGSSRNSA-N. The full InChI is InChI=1S/C112H118ClFN10O26S.C2HF3O2/c1-12-57-137-105(128)97-95(147-109(131)138-58-13-2)96(148-110(132)139-59-14-3)98(149-111(133)140-60-15-4)106(146-97)145-88-45-37-71(62-85(88)121-91(125)48-51-116-101(126)84(122-108(130)150-112(6,7)8)32-24-25-49-117-107(129)143-67-83-80-29-19-17-27-78(80)79-28-18-20-30-81(79)83)64-124(9)55-52-123(53-56-124)54-61-136-89-46-44-77(69(5)94(89)113)92-93-102(118-68-119-103(93)151-99(92)72-38-40-74(114)41-39-72)144-90(104(127)142-65-70-35-42-76(134-10)43-36-70)63-73-26-16-22-33-86(73)141-66-75-47-50-115-100(120-75)82-31-21-23-34-87(82)135-11;3-2(4,5)1(6)7/h12-23,26-31,33-47,50,62,68,83-84,90,95-98,106H,1-4,24-25,32,48-49,51-61,63-67H2,5-11H3,(H3-,116,117,121,122,125,126,129,130);(H,6,7)/t84-,90+,95-,96-,97-,98+,106+;/m0./s1.

What are the key properties of 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?

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170354290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).