(2Z)-2-[5-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)pentanoyl]amino]pentoxyimino]propanoic acid

C27H35F17N6O6 — CID 118518045

IUPAC(2Z)-2-[5-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)pentanoyl]amino]pentoxyimino]propanoic acid
SMILESC/C(=N/OCCCCCNC(=O)[C@H](CCC/N=C(\N)N(C)C)NC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C27H35F17N6O6/c1-14(17(52)53)49-56-12-6-4-5-10-46-16(51)15(8-7-11-47-18(45)50(2)3)48-19(54)55-13-9-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h15H,4-13H2,1-3H3,(H2,45,47)(H,46,51)(H,48,54)(H,52,53)/b49-14-/t15-/m0/s1
InChIKeyMEJNCWBMBXESHD-IFPWXJSKSA-N
MW862.58 g/mol
LogP5.90
Rot. Bonds23

About (2Z)-2-[5-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)pentanoyl]amino]pentoxyimino]propanoic acid

(2Z)-2-[5-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)pentanoyl]amino]pentoxyimino]propanoic acid (PubChem CID 118518045) has the molecular formula C27H35F17N6O6 and a molecular weight of 862.58 g/mol. Its IUPAC name is (2Z)-2-[5-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)pentanoyl]amino]pentoxyimino]propanoic acid.

Molecular Properties

Compound Name(2Z)-2-[5-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)pentanoyl]amino]pentoxyimino]propanoic acid
PubChem CID118518045
Molecular FormulaC27H35F17N6O6
Molecular Weight862.58 g/mol
Exact Mass862.23
IUPAC Name(2Z)-2-[5-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)pentanoyl]amino]pentoxyimino]propanoic acid
SMILESC/C(=N/OCCCCCNC(=O)[C@H](CCC/N=C(\N)N(C)C)NC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C27H35F17N6O6/c1-14(17(52)53)49-56-12-6-4-5-10-46-16(51)15(8-7-11-47-18(45)50(2)3)48-19(54)55-13-9-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h15H,4-13H2,1-3H3,(H2,45,47)(H,46,51)(H,48,54)(H,52,53)/b49-14-/t15-/m0/s1
InChIKeyMEJNCWBMBXESHD-IFPWXJSKSA-N
XLogP5.90
TPSA167.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.58
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2Z)-2-[5-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)pentanoyl]amino]pentoxyimino]propanoic acid with MolForge

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate
CID 157158822
hexadecyl N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135363996
hexadecyl N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135365577
benzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate
CID 87786484
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-ethylcarbamate
CID 173413650
N-[4-[[amino(dimethylamino)methylidene]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide
CID 72582145
(2S)-5-[[amino(dimethylamino)methylidene]amino]-N-[1-[2-(methylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-(4-oxopentanoylamino)pentanamide
CID 177240626
hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate
CID 135363859
N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid)
CID 25198123
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide
CID 53329971
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[5-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)pentanoyl]amino]pentoxyimino]propanoic acid?
The IUPAC name of (2Z)-2-[5-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)pentanoyl]amino]pentoxyimino]propanoic acid (CID 118518045) is (2Z)-2-[5-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)pentanoyl]amino]pentoxyimino]propanoic acid.
What is the SMILES notation for (2Z)-2-[5-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)pentanoyl]amino]pentoxyimino]propanoic acid?
The canonical SMILES for (2Z)-2-[5-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)pentanoyl]amino]pentoxyimino]propanoic acid is C/C(=N/OCCCCCNC(=O)[C@H](CCC/N=C(\N)N(C)C)NC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of (2Z)-2-[5-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)pentanoyl]amino]pentoxyimino]propanoic acid?
The InChIKey is MEJNCWBMBXESHD-IFPWXJSKSA-N. The full InChI is InChI=1S/C27H35F17N6O6/c1-14(17(52)53)49-56-12-6-4-5-10-46-16(51)15(8-7-11-47-18(45)50(2)3)48-19(54)55-13-9-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h15H,4-13H2,1-3H3,(H2,45,47)(H,46,51)(H,48,54)(H,52,53)/b49-14-/t15-/m0/s1.
What are the key properties of (2Z)-2-[5-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)pentanoyl]amino]pentoxyimino]propanoic acid?
(2Z)-2-[5-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)pentanoyl]amino]pentoxyimino]propanoic acid has a molecular weight of 862.58 g/mol, XLogP of 5.90, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[5-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)pentanoyl]amino]pentoxyimino]propanoic acid is sourced from PubChem (CID 118518045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).