2-[[3-amino-2-[1-[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]methyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid

C31H44F2N6O5 — CID 163418221

IUPAC2-[[3-amino-2-[1-[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]methyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(NC2CCOCC2)=C(C(N)N2CCCc3cc(C(=CN)/C=N/CC(=O)O)c(C(F)F)cc32)C1
InChIInChI=1S/C31H44F2N6O5/c1-31(2,3)44-30(42)38-10-6-25(37-21-7-11-43-12-8-21)24(18-38)29(35)39-9-4-5-19-13-22(23(28(32)33)14-26(19)39)20(15-34)16-36-17-27(40)41/h13-16,21,28-29,37H,4-12,17-18,34-35H2,1-3H3,(H,40,41)/b20-15?,36-16+
InChIKeySLWXDCRBTUTCII-HQMGQTFJSA-N
MW618.73 g/mol
LogP3.78
Rot. Bonds9

About 2-[[3-amino-2-[1-[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]methyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid

2-[[3-amino-2-[1-[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]methyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid (PubChem CID 163418221) has the molecular formula C31H44F2N6O5 and a molecular weight of 618.73 g/mol. Its IUPAC name is 2-[[3-amino-2-[1-[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]methyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-amino-2-[1-[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]methyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid
PubChem CID163418221
Molecular FormulaC31H44F2N6O5
Molecular Weight618.73 g/mol
Exact Mass618.33
IUPAC Name2-[[3-amino-2-[1-[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]methyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(NC2CCOCC2)=C(C(N)N2CCCc3cc(C(=CN)/C=N/CC(=O)O)c(C(F)F)cc32)C1
InChIInChI=1S/C31H44F2N6O5/c1-31(2,3)44-30(42)38-10-6-25(37-21-7-11-43-12-8-21)24(18-38)29(35)39-9-4-5-19-13-22(23(28(32)33)14-26(19)39)20(15-34)16-36-17-27(40)41/h13-16,21,28-29,37H,4-12,17-18,34-35H2,1-3H3,(H,40,41)/b20-15?,36-16+
InChIKeySLWXDCRBTUTCII-HQMGQTFJSA-N
XLogP3.78
TPSA155.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.73
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[3-amino-2-[1-[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]methyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-2-[1-[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]methyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid?
The IUPAC name of 2-[[3-amino-2-[1-[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]methyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid (CID 163418221) is 2-[[3-amino-2-[1-[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]methyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid.
What is the SMILES notation for 2-[[3-amino-2-[1-[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]methyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid?
The canonical SMILES for 2-[[3-amino-2-[1-[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]methyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid is CC(C)(C)OC(=O)N1CCC(NC2CCOCC2)=C(C(N)N2CCCc3cc(C(=CN)/C=N/CC(=O)O)c(C(F)F)cc32)C1.
What is the InChIKey of 2-[[3-amino-2-[1-[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]methyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid?
The InChIKey is SLWXDCRBTUTCII-HQMGQTFJSA-N. The full InChI is InChI=1S/C31H44F2N6O5/c1-31(2,3)44-30(42)38-10-6-25(37-21-7-11-43-12-8-21)24(18-38)29(35)39-9-4-5-19-13-22(23(28(32)33)14-26(19)39)20(15-34)16-36-17-27(40)41/h13-16,21,28-29,37H,4-12,17-18,34-35H2,1-3H3,(H,40,41)/b20-15?,36-16+.
What are the key properties of 2-[[3-amino-2-[1-[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]methyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid?
2-[[3-amino-2-[1-[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]methyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid has a molecular weight of 618.73 g/mol, XLogP of 3.78, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-2-[1-[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]methyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid is sourced from PubChem (CID 163418221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).