N-[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]-3-[8-(1,1-difluoroethyl)-2-(2-fluoropropan-2-yl)quinolin-4-yl]-2-hydroxypropanamide

C28H32F3N7O4 — CID 148881597

IUPACN-[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]-3-[8-(1,1-difluoroethyl)-2-(2-fluoropropan-2-yl)quinolin-4-yl]-2-hydroxypropanamide
SMILESCC(C)(F)c1cc(CC(O)C(=O)NC(C(=O)NC(N=C(N)N)C(N)=O)c2ccccc2)c2cccc(C(C)(F)F)c2n1
InChIInChI=1S/C28H32F3N7O4/c1-27(2,29)19-13-15(16-10-7-11-17(21(16)35-19)28(3,30)31)12-18(39)24(41)36-20(14-8-5-4-6-9-14)25(42)37-23(22(32)40)38-26(33)34/h4-11,13,18,20,23,39H,12H2,1-3H3,(H2,32,40)(H,36,41)(H,37,42)(H4,33,34,38)
InChIKeyPDELPGXAADSLGH-UHFFFAOYSA-N
MW587.60 g/mol
LogP1.51
Rot. Bonds11

About N-[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]-3-[8-(1,1-difluoroethyl)-2-(2-fluoropropan-2-yl)quinolin-4-yl]-2-hydroxypropanamide

N-[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]-3-[8-(1,1-difluoroethyl)-2-(2-fluoropropan-2-yl)quinolin-4-yl]-2-hydroxypropanamide (PubChem CID 148881597) has the molecular formula C28H32F3N7O4 and a molecular weight of 587.60 g/mol. Its IUPAC name is N-[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]-3-[8-(1,1-difluoroethyl)-2-(2-fluoropropan-2-yl)quinolin-4-yl]-2-hydroxypropanamide.

Molecular Properties

Compound NameN-[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]-3-[8-(1,1-difluoroethyl)-2-(2-fluoropropan-2-yl)quinolin-4-yl]-2-hydroxypropanamide
PubChem CID148881597
Molecular FormulaC28H32F3N7O4
Molecular Weight587.60 g/mol
Exact Mass587.25
IUPAC NameN-[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]-3-[8-(1,1-difluoroethyl)-2-(2-fluoropropan-2-yl)quinolin-4-yl]-2-hydroxypropanamide
SMILESCC(C)(F)c1cc(CC(O)C(=O)NC(C(=O)NC(N=C(N)N)C(N)=O)c2ccccc2)c2cccc(C(C)(F)F)c2n1
InChIInChI=1S/C28H32F3N7O4/c1-27(2,29)19-13-15(16-10-7-11-17(21(16)35-19)28(3,30)31)12-18(39)24(41)36-20(14-8-5-4-6-9-14)25(42)37-23(22(32)40)38-26(33)34/h4-11,13,18,20,23,39H,12H2,1-3H3,(H2,32,40)(H,36,41)(H,37,42)(H4,33,34,38)
InChIKeyPDELPGXAADSLGH-UHFFFAOYSA-N
XLogP1.51
TPSA198.81 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 51.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]-3-[8-(1,1-difluoroethyl)-2-(2-fluoropropan-2-yl)quinolin-4-yl]-2-hydroxypropanamide?
The IUPAC name of N-[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]-3-[8-(1,1-difluoroethyl)-2-(2-fluoropropan-2-yl)quinolin-4-yl]-2-hydroxypropanamide (CID 148881597) is N-[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]-3-[8-(1,1-difluoroethyl)-2-(2-fluoropropan-2-yl)quinolin-4-yl]-2-hydroxypropanamide.
What is the SMILES notation for N-[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]-3-[8-(1,1-difluoroethyl)-2-(2-fluoropropan-2-yl)quinolin-4-yl]-2-hydroxypropanamide?
The canonical SMILES for N-[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]-3-[8-(1,1-difluoroethyl)-2-(2-fluoropropan-2-yl)quinolin-4-yl]-2-hydroxypropanamide is CC(C)(F)c1cc(CC(O)C(=O)NC(C(=O)NC(N=C(N)N)C(N)=O)c2ccccc2)c2cccc(C(C)(F)F)c2n1.
What is the InChIKey of N-[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]-3-[8-(1,1-difluoroethyl)-2-(2-fluoropropan-2-yl)quinolin-4-yl]-2-hydroxypropanamide?
The InChIKey is PDELPGXAADSLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O4/c1-27(2,29)19-13-15(16-10-7-11-17(21(16)35-19)28(3,30)31)12-18(39)24(41)36-20(14-8-5-4-6-9-14)25(42)37-23(22(32)40)38-26(33)34/h4-11,13,18,20,23,39H,12H2,1-3H3,(H2,32,40)(H,36,41)(H,37,42)(H4,33,34,38).
What are the key properties of N-[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]-3-[8-(1,1-difluoroethyl)-2-(2-fluoropropan-2-yl)quinolin-4-yl]-2-hydroxypropanamide?
N-[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]-3-[8-(1,1-difluoroethyl)-2-(2-fluoropropan-2-yl)quinolin-4-yl]-2-hydroxypropanamide has a molecular weight of 587.60 g/mol, XLogP of 1.51, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]-3-[8-(1,1-difluoroethyl)-2-(2-fluoropropan-2-yl)quinolin-4-yl]-2-hydroxypropanamide is sourced from PubChem (CID 148881597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).