ethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate

C33H60FN4O9P — CID 144985268

IUPACethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
SMILESCC.CC(C)OC(=O)[C@H](C)NP(OCC1CC(C)C(N(C)/C=C\C(=O)NC=O)O1)Oc1ccc(CN)cc1.CCCC(O)(O)CC.CF
InChIInChI=1S/C24H37N4O7P.C6H14O2.C2H6.CH3F/c1-16(2)33-24(31)18(4)27-36(35-20-8-6-19(13-25)7-9-20)32-14-21-12-17(3)23(34-21)28(5)11-10-22(30)26-15-29;1-3-5-6(7,8)4-2;2*1-2/h6-11,15-18,21,23,27H,12-14,25H2,1-5H3,(H,26,29,30);7-8H,3-5H2,1-2H3;1-2H3;1H3/b11-10-;;;/t17?,18-,21?,23?,36?;;;/m0.../s1
InChIKeyXMWOTWBJJILGSN-KCWPGCNBSA-N
MW706.83 g/mol
LogP4.66
Rot. Bonds17

About ethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate

ethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate (PubChem CID 144985268) has the molecular formula C33H60FN4O9P and a molecular weight of 706.83 g/mol. Its IUPAC name is ethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate.

Molecular Properties

Compound Nameethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
PubChem CID144985268
Molecular FormulaC33H60FN4O9P
Molecular Weight706.83 g/mol
Exact Mass706.41
IUPAC Nameethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
SMILESCC.CC(C)OC(=O)[C@H](C)NP(OCC1CC(C)C(N(C)/C=C\C(=O)NC=O)O1)Oc1ccc(CN)cc1.CCCC(O)(O)CC.CF
InChIInChI=1S/C24H37N4O7P.C6H14O2.C2H6.CH3F/c1-16(2)33-24(31)18(4)27-36(35-20-8-6-19(13-25)7-9-20)32-14-21-12-17(3)23(34-21)28(5)11-10-22(30)26-15-29;1-3-5-6(7,8)4-2;2*1-2/h6-11,15-18,21,23,27H,12-14,25H2,1-5H3,(H,26,29,30);7-8H,3-5H2,1-2H3;1-2H3;1H3/b11-10-;;;/t17?,18-,21?,23?,36?;;;/m0.../s1
InChIKeyXMWOTWBJJILGSN-KCWPGCNBSA-N
XLogP4.66
TPSA181.91 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.83
LogP ≤ 54.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 130462097
propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 143327464
propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 144807321
propan-2-yl (2S)-2-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 144695181
propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate
CID 172580460
propan-2-yl 2-[[[4-chloro-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
CID 144853883
propan-2-yl 2-[[[4,4-difluoro-5-[[C-[(Z)-2-formamidoethenyl]-N-methylcarbonimidoyl]amino]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate
CID 153333585
propan-2-yl 2-[[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]propanoate
CID 166922507
butan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[(2S)-5-(2,4-dioxopyrimidin-1-yl)-2,4-dimethyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 144828801
propan-2-yl 2-[[[5-[[[(Z)-3-formamido-3-iminoprop-1-enyl]-methylamino]methyl]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 174078807
methyl 2-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 143327342
propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate
CID 168931450

Frequently Asked Questions

What is the IUPAC name of ethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate?
The IUPAC name of ethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate (CID 144985268) is ethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate.
What is the SMILES notation for ethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate?
The canonical SMILES for ethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate is CC.CC(C)OC(=O)[C@H](C)NP(OCC1CC(C)C(N(C)/C=C\C(=O)NC=O)O1)Oc1ccc(CN)cc1.CCCC(O)(O)CC.CF.
What is the InChIKey of ethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate?
The InChIKey is XMWOTWBJJILGSN-KCWPGCNBSA-N. The full InChI is InChI=1S/C24H37N4O7P.C6H14O2.C2H6.CH3F/c1-16(2)33-24(31)18(4)27-36(35-20-8-6-19(13-25)7-9-20)32-14-21-12-17(3)23(34-21)28(5)11-10-22(30)26-15-29;1-3-5-6(7,8)4-2;2*1-2/h6-11,15-18,21,23,27H,12-14,25H2,1-5H3,(H,26,29,30);7-8H,3-5H2,1-2H3;1-2H3;1H3/b11-10-;;;/t17?,18-,21?,23?,36?;;;/m0.../s1.
What are the key properties of ethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate?
ethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate has a molecular weight of 706.83 g/mol, XLogP of 4.66, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate is sourced from PubChem (CID 144985268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).