3-[[[5-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxo-2,3-dihydropyridin-1-yl]amino]methyl]benzoic acid

C29H35ClN4O6 — CID 155519487

IUPAC3-[[[5-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxo-2,3-dihydropyridin-1-yl]amino]methyl]benzoic acid
SMILESCC1=C(CC(=O)NCc2cc(Cl)ccc2CNC(=O)OC(C)(C)C)C(=O)N(NCc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C29H35ClN4O6/c1-18-10-11-34(33-15-19-6-5-7-20(12-19)27(37)38)26(36)24(18)14-25(35)31-17-22-13-23(30)9-8-21(22)16-32-28(39)40-29(2,3)4/h5-9,12-13,33H,10-11,14-17H2,1-4H3,(H,31,35)(H,32,39)(H,37,38)
InChIKeyMLYDRXDTANKXPX-UHFFFAOYSA-N
MW571.07 g/mol
LogP4.32
Rot. Bonds10

About 3-[[[5-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxo-2,3-dihydropyridin-1-yl]amino]methyl]benzoic acid

3-[[[5-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxo-2,3-dihydropyridin-1-yl]amino]methyl]benzoic acid (PubChem CID 155519487) has the molecular formula C29H35ClN4O6 and a molecular weight of 571.07 g/mol. Its IUPAC name is 3-[[[5-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxo-2,3-dihydropyridin-1-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[5-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxo-2,3-dihydropyridin-1-yl]amino]methyl]benzoic acid
PubChem CID155519487
Molecular FormulaC29H35ClN4O6
Molecular Weight571.07 g/mol
Exact Mass570.22
IUPAC Name3-[[[5-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxo-2,3-dihydropyridin-1-yl]amino]methyl]benzoic acid
SMILESCC1=C(CC(=O)NCc2cc(Cl)ccc2CNC(=O)OC(C)(C)C)C(=O)N(NCc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C29H35ClN4O6/c1-18-10-11-34(33-15-19-6-5-7-20(12-19)27(37)38)26(36)24(18)14-25(35)31-17-22-13-23(30)9-8-21(22)16-32-28(39)40-29(2,3)4/h5-9,12-13,33H,10-11,14-17H2,1-4H3,(H,31,35)(H,32,39)(H,37,38)
InChIKeyMLYDRXDTANKXPX-UHFFFAOYSA-N
XLogP4.32
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.07
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[[5-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxo-2,3-dihydropyridin-1-yl]amino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxo-2,3-dihydropyridin-1-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[5-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxo-2,3-dihydropyridin-1-yl]amino]methyl]benzoic acid (CID 155519487) is 3-[[[5-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxo-2,3-dihydropyridin-1-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[5-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxo-2,3-dihydropyridin-1-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[5-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxo-2,3-dihydropyridin-1-yl]amino]methyl]benzoic acid is CC1=C(CC(=O)NCc2cc(Cl)ccc2CNC(=O)OC(C)(C)C)C(=O)N(NCc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[[5-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxo-2,3-dihydropyridin-1-yl]amino]methyl]benzoic acid?
The InChIKey is MLYDRXDTANKXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O6/c1-18-10-11-34(33-15-19-6-5-7-20(12-19)27(37)38)26(36)24(18)14-25(35)31-17-22-13-23(30)9-8-21(22)16-32-28(39)40-29(2,3)4/h5-9,12-13,33H,10-11,14-17H2,1-4H3,(H,31,35)(H,32,39)(H,37,38).
What are the key properties of 3-[[[5-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxo-2,3-dihydropyridin-1-yl]amino]methyl]benzoic acid?
3-[[[5-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxo-2,3-dihydropyridin-1-yl]amino]methyl]benzoic acid has a molecular weight of 571.07 g/mol, XLogP of 4.32, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxo-2,3-dihydropyridin-1-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 155519487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).