N-[(3S)-8-amino-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-imino-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide;methane;(4-nitrophenyl)methyl carbonochloridate;(4-nitrophenyl)methyl N-[N'-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate

C49H68ClF12N9O16 — CID 165059234

IUPACN-[(3S)-8-amino-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-imino-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide;methane;(4-nitrophenyl)methyl carbonochloridate;(4-nitrophenyl)methyl N-[N'-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate
SMILESC.C.COC(C)(C)C(=O)N[C@@H](CCC/N=C(\N)NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)COC(C(F)(F)F)C(F)(F)F.O=C(Cl)OCc1ccc([N+](=O)[O-])cc1.[H]/N=C(\N)CCCC[C@H](NC(=O)C(C)(C)OC)C(=O)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H29F6N5O8.C16H25F6N3O4.C8H6ClNO4.2CH4/c1-21(2,40-3)18(36)32-15(16(35)12-41-17(22(24,25)26)23(27,28)29)5-4-10-31-19(30)33-20(37)42-11-13-6-8-14(9-7-13)34(38)39;1-14(2,28-3)13(27)25-9(6-4-5-7-11(23)24)10(26)8-29-12(15(17,18)19)16(20,21)22;9-8(11)14-5-6-1-3-7(4-2-6)10(12)13;;/h6-9,15,17H,4-5,10-12H2,1-3H3,(H,32,36)(H3,30,31,33,37);9,12H,4-8H2,1-3H3,(H3,23,24)(H,25,27);1-4H,5H2;2*1H4/t15-;9-;;;/m00.../s1
InChIKeyQXVMASAIIRSITR-PKNFMROWSA-N
MW1302.56 g/mol
LogP9.12
Rot. Bonds29

About N-[(3S)-8-amino-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-imino-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide;methane;(4-nitrophenyl)methyl carbonochloridate;(4-nitrophenyl)methyl N-[N'-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate

N-[(3S)-8-amino-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-imino-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide;methane;(4-nitrophenyl)methyl carbonochloridate;(4-nitrophenyl)methyl N-[N'-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate (PubChem CID 165059234) has the molecular formula C49H68ClF12N9O16 and a molecular weight of 1302.56 g/mol. Its IUPAC name is N-[(3S)-8-amino-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-imino-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide;methane;(4-nitrophenyl)methyl carbonochloridate;(4-nitrophenyl)methyl N-[N'-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate.

Molecular Properties

Compound NameN-[(3S)-8-amino-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-imino-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide;methane;(4-nitrophenyl)methyl carbonochloridate;(4-nitrophenyl)methyl N-[N'-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate
PubChem CID165059234
Molecular FormulaC49H68ClF12N9O16
Molecular Weight1302.56 g/mol
Exact Mass1301.43
IUPAC NameN-[(3S)-8-amino-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-imino-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide;methane;(4-nitrophenyl)methyl carbonochloridate;(4-nitrophenyl)methyl N-[N'-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate
SMILESC.C.COC(C)(C)C(=O)N[C@@H](CCC/N=C(\N)NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)COC(C(F)(F)F)C(F)(F)F.O=C(Cl)OCc1ccc([N+](=O)[O-])cc1.[H]/N=C(\N)CCCC[C@H](NC(=O)C(C)(C)OC)C(=O)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H29F6N5O8.C16H25F6N3O4.C8H6ClNO4.2CH4/c1-21(2,40-3)18(36)32-15(16(35)12-41-17(22(24,25)26)23(27,28)29)5-4-10-31-19(30)33-20(37)42-11-13-6-8-14(9-7-13)34(38)39;1-14(2,28-3)13(27)25-9(6-4-5-7-11(23)24)10(26)8-29-12(15(17,18)19)16(20,21)22;9-8(11)14-5-6-1-3-7(4-2-6)10(12)13;;/h6-9,15,17H,4-5,10-12H2,1-3H3,(H,32,36)(H3,30,31,33,37);9,12H,4-8H2,1-3H3,(H3,23,24)(H,25,27);1-4H,5H2;2*1H4/t15-;9-;;;/m00.../s1
InChIKeyQXVMASAIIRSITR-PKNFMROWSA-N
XLogP9.12
TPSA368.42 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001302.56
LogP ≤ 59.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

[4-[iodosyl(oxido)amino]phenyl]methyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate
CID 155698913
N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
CID 155128789
(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 15157519
(4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate
CID 67948272
N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide;benzyl 3-amino-3-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]iminopropanoate;methane
CID 165061219
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate
CID 159972665
N-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
CID 155128785
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301
benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-(carbamoylhydrazinylidene)(113C)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10771580
(4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid
CID 18699736
dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate
CID 57362522

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-8-amino-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-imino-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide;methane;(4-nitrophenyl)methyl carbonochloridate;(4-nitrophenyl)methyl N-[N'-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate?
The IUPAC name of N-[(3S)-8-amino-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-imino-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide;methane;(4-nitrophenyl)methyl carbonochloridate;(4-nitrophenyl)methyl N-[N'-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate (CID 165059234) is N-[(3S)-8-amino-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-imino-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide;methane;(4-nitrophenyl)methyl carbonochloridate;(4-nitrophenyl)methyl N-[N'-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate.
What is the SMILES notation for N-[(3S)-8-amino-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-imino-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide;methane;(4-nitrophenyl)methyl carbonochloridate;(4-nitrophenyl)methyl N-[N'-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate?
The canonical SMILES for N-[(3S)-8-amino-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-imino-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide;methane;(4-nitrophenyl)methyl carbonochloridate;(4-nitrophenyl)methyl N-[N'-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate is C.C.COC(C)(C)C(=O)N[C@@H](CCC/N=C(\N)NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)COC(C(F)(F)F)C(F)(F)F.O=C(Cl)OCc1ccc([N+](=O)[O-])cc1.[H]/N=C(\N)CCCC[C@H](NC(=O)C(C)(C)OC)C(=O)COC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[(3S)-8-amino-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-imino-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide;methane;(4-nitrophenyl)methyl carbonochloridate;(4-nitrophenyl)methyl N-[N'-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate?
The InChIKey is QXVMASAIIRSITR-PKNFMROWSA-N. The full InChI is InChI=1S/C23H29F6N5O8.C16H25F6N3O4.C8H6ClNO4.2CH4/c1-21(2,40-3)18(36)32-15(16(35)12-41-17(22(24,25)26)23(27,28)29)5-4-10-31-19(30)33-20(37)42-11-13-6-8-14(9-7-13)34(38)39;1-14(2,28-3)13(27)25-9(6-4-5-7-11(23)24)10(26)8-29-12(15(17,18)19)16(20,21)22;9-8(11)14-5-6-1-3-7(4-2-6)10(12)13;;/h6-9,15,17H,4-5,10-12H2,1-3H3,(H,32,36)(H3,30,31,33,37);9,12H,4-8H2,1-3H3,(H3,23,24)(H,25,27);1-4H,5H2;2*1H4/t15-;9-;;;/m00.../s1.
What are the key properties of N-[(3S)-8-amino-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-imino-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide;methane;(4-nitrophenyl)methyl carbonochloridate;(4-nitrophenyl)methyl N-[N'-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate?
N-[(3S)-8-amino-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-imino-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide;methane;(4-nitrophenyl)methyl carbonochloridate;(4-nitrophenyl)methyl N-[N'-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate has a molecular weight of 1302.56 g/mol, XLogP of 9.12, 29 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-8-amino-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-imino-2-oxooctan-3-yl]-2-methoxy-2-methylpropanamide;methane;(4-nitrophenyl)methyl carbonochloridate;(4-nitrophenyl)methyl N-[N'-[(4S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-[(2-methoxy-2-methylpropanoyl)amino]-5-oxohexyl]carbamimidoyl]carbamate is sourced from PubChem (CID 165059234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).