prop-2-ynyl (3R,4R,5S)-5-(diaminomethylideneamino)-4-[(2,2-difluoroacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate

C18H26F2N4O4 — CID 140621089

IUPACprop-2-ynyl (3R,4R,5S)-5-(diaminomethylideneamino)-4-[(2,2-difluoroacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESC#CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(=O)C(F)F)[C@@H](N=C(N)N)C1
InChIInChI=1S/C18H26F2N4O4/c1-4-7-27-17(26)10-8-12(23-18(21)22)14(24-16(25)15(19)20)13(9-10)28-11(5-2)6-3/h1,9,11-15H,5-8H2,2-3H3,(H,24,25)(H4,21,22,23)/t12-,13+,14+/m0/s1
InChIKeyKWAZMYZGJAVAGE-BFHYXJOUSA-N
MW400.43 g/mol
LogP0.46
Rot. Bonds9

About prop-2-ynyl (3R,4R,5S)-5-(diaminomethylideneamino)-4-[(2,2-difluoroacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate

prop-2-ynyl (3R,4R,5S)-5-(diaminomethylideneamino)-4-[(2,2-difluoroacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 140621089) has the molecular formula C18H26F2N4O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is prop-2-ynyl (3R,4R,5S)-5-(diaminomethylideneamino)-4-[(2,2-difluoroacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl (3R,4R,5S)-5-(diaminomethylideneamino)-4-[(2,2-difluoroacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID140621089
Molecular FormulaC18H26F2N4O4
Molecular Weight400.43 g/mol
Exact Mass400.19
IUPAC Nameprop-2-ynyl (3R,4R,5S)-5-(diaminomethylideneamino)-4-[(2,2-difluoroacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESC#CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(=O)C(F)F)[C@@H](N=C(N)N)C1
InChIInChI=1S/C18H26F2N4O4/c1-4-7-27-17(26)10-8-12(23-18(21)22)14(24-16(25)15(19)20)13(9-10)28-11(5-2)6-3/h1,9,11-15H,5-8H2,2-3H3,(H,24,25)(H4,21,22,23)/t12-,13+,14+/m0/s1
InChIKeyKWAZMYZGJAVAGE-BFHYXJOUSA-N
XLogP0.46
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (3R,4R,5S)-5-(diaminomethylideneamino)-4-[(2,2-difluoroacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of prop-2-ynyl (3R,4R,5S)-5-(diaminomethylideneamino)-4-[(2,2-difluoroacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 140621089) is prop-2-ynyl (3R,4R,5S)-5-(diaminomethylideneamino)-4-[(2,2-difluoroacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for prop-2-ynyl (3R,4R,5S)-5-(diaminomethylideneamino)-4-[(2,2-difluoroacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for prop-2-ynyl (3R,4R,5S)-5-(diaminomethylideneamino)-4-[(2,2-difluoroacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate is C#CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(=O)C(F)F)[C@@H](N=C(N)N)C1.
What is the InChIKey of prop-2-ynyl (3R,4R,5S)-5-(diaminomethylideneamino)-4-[(2,2-difluoroacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is KWAZMYZGJAVAGE-BFHYXJOUSA-N. The full InChI is InChI=1S/C18H26F2N4O4/c1-4-7-27-17(26)10-8-12(23-18(21)22)14(24-16(25)15(19)20)13(9-10)28-11(5-2)6-3/h1,9,11-15H,5-8H2,2-3H3,(H,24,25)(H4,21,22,23)/t12-,13+,14+/m0/s1.
What are the key properties of prop-2-ynyl (3R,4R,5S)-5-(diaminomethylideneamino)-4-[(2,2-difluoroacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
prop-2-ynyl (3R,4R,5S)-5-(diaminomethylideneamino)-4-[(2,2-difluoroacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 0.46, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (3R,4R,5S)-5-(diaminomethylideneamino)-4-[(2,2-difluoroacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 140621089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).