N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]propanamide

C44H58N6O6 — CID 67075679

IUPACN-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]propanamide
SMILESC=CCN(CC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H](c1cccc2cccnc12)[C@H](C)C(OCC)OCC)NC(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C44H58N6O6/c1-9-27-50(49-43(53)46-31(5)33-17-13-12-14-18-33)29-38(51)47-37(28-32-22-24-35(25-23-32)56-44(6,7)8)41(52)48-39(30(4)42(54-10-2)55-11-3)36-21-15-19-34-20-16-26-45-40(34)36/h9,12-26,30-31,37,39,42H,1,10-11,27-29H2,2-8H3,(H,47,51)(H,48,52)(H2,46,49,53)/t30-,31-,37?,39-/m0/s1
InChIKeyCWGQVJXFQRELFM-XTCPPOKISA-N
MW766.98 g/mol
LogP6.80
Rot. Bonds20

About N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]propanamide

N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]propanamide (PubChem CID 67075679) has the molecular formula C44H58N6O6 and a molecular weight of 766.98 g/mol. Its IUPAC name is N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]propanamide
PubChem CID67075679
Molecular FormulaC44H58N6O6
Molecular Weight766.98 g/mol
Exact Mass766.44
IUPAC NameN-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]propanamide
SMILESC=CCN(CC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H](c1cccc2cccnc12)[C@H](C)C(OCC)OCC)NC(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C44H58N6O6/c1-9-27-50(49-43(53)46-31(5)33-17-13-12-14-18-33)29-38(51)47-37(28-32-22-24-35(25-23-32)56-44(6,7)8)41(52)48-39(30(4)42(54-10-2)55-11-3)36-21-15-19-34-20-16-26-45-40(34)36/h9,12-26,30-31,37,39,42H,1,10-11,27-29H2,2-8H3,(H,47,51)(H,48,52)(H2,46,49,53)/t30-,31-,37?,39-/m0/s1
InChIKeyCWGQVJXFQRELFM-XTCPPOKISA-N
XLogP6.80
TPSA143.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.98
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]propanamide?
The IUPAC name of N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]propanamide (CID 67075679) is N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]propanamide.
What is the SMILES notation for N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]propanamide?
The canonical SMILES for N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]propanamide is C=CCN(CC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H](c1cccc2cccnc12)[C@H](C)C(OCC)OCC)NC(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]propanamide?
The InChIKey is CWGQVJXFQRELFM-XTCPPOKISA-N. The full InChI is InChI=1S/C44H58N6O6/c1-9-27-50(49-43(53)46-31(5)33-17-13-12-14-18-33)29-38(51)47-37(28-32-22-24-35(25-23-32)56-44(6,7)8)41(52)48-39(30(4)42(54-10-2)55-11-3)36-21-15-19-34-20-16-26-45-40(34)36/h9,12-26,30-31,37,39,42H,1,10-11,27-29H2,2-8H3,(H,47,51)(H,48,52)(H2,46,49,53)/t30-,31-,37?,39-/m0/s1.
What are the key properties of N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]propanamide?
N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]propanamide has a molecular weight of 766.98 g/mol, XLogP of 6.80, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]propanamide is sourced from PubChem (CID 67075679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).