2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

C40H50ClN5O7 — CID 87259629

IUPAC2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
SMILESCCOC(OCC)[C@@H](C)[C@H](NC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)CONC(=O)NCc1ccc(Cl)cc1)c1cccc2cccnc12
InChIInChI=1S/C40H50ClN5O7/c1-7-50-38(51-8-2)26(3)35(32-13-9-11-29-12-10-22-42-36(29)32)45-37(48)33(23-27-16-20-31(21-17-27)53-40(4,5)6)44-34(47)25-52-46-39(49)43-24-28-14-18-30(41)19-15-28/h9-22,26,33,35,38H,7-8,23-25H2,1-6H3,(H,44,47)(H,45,48)(H2,43,46,49)/t26-,33?,35-/m0/s1
InChIKeyBRIHCECHQAHLNC-ZROIONPGSA-N
MW748.32 g/mol
LogP6.42
Rot. Bonds18

About 2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (PubChem CID 87259629) has the molecular formula C40H50ClN5O7 and a molecular weight of 748.32 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
PubChem CID87259629
Molecular FormulaC40H50ClN5O7
Molecular Weight748.32 g/mol
Exact Mass747.34
IUPAC Name2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
SMILESCCOC(OCC)[C@@H](C)[C@H](NC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)CONC(=O)NCc1ccc(Cl)cc1)c1cccc2cccnc12
InChIInChI=1S/C40H50ClN5O7/c1-7-50-38(51-8-2)26(3)35(32-13-9-11-29-12-10-22-42-36(29)32)45-37(48)33(23-27-16-20-31(21-17-27)53-40(4,5)6)44-34(47)25-52-46-39(49)43-24-28-14-18-30(41)19-15-28/h9-22,26,33,35,38H,7-8,23-25H2,1-6H3,(H,44,47)(H,45,48)(H2,43,46,49)/t26-,33?,35-/m0/s1
InChIKeyBRIHCECHQAHLNC-ZROIONPGSA-N
XLogP6.42
TPSA149.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.32
LogP ≤ 56.42
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide
CID 87259708
[(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-(naphthalen-1-ylmethylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]carbamic acid
CID 87259694
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
(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 86652617
2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide
CID 67075483
2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
CID 67088480
N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 87259615
2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
CID 67075570
(2S)-2-[[2-[[carbamoyl(thiophen-2-ylmethyl)amino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide
CID 67088742
(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
CID 67088188
9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 67447641
(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 67075559

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (CID 87259629) is 2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is CCOC(OCC)[C@@H](C)[C@H](NC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)CONC(=O)NCc1ccc(Cl)cc1)c1cccc2cccnc12.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The InChIKey is BRIHCECHQAHLNC-ZROIONPGSA-N. The full InChI is InChI=1S/C40H50ClN5O7/c1-7-50-38(51-8-2)26(3)35(32-13-9-11-29-12-10-22-42-36(29)32)45-37(48)33(23-27-16-20-31(21-17-27)53-40(4,5)6)44-34(47)25-52-46-39(49)43-24-28-14-18-30(41)19-15-28/h9-22,26,33,35,38H,7-8,23-25H2,1-6H3,(H,44,47)(H,45,48)(H2,43,46,49)/t26-,33?,35-/m0/s1.
What are the key properties of 2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide has a molecular weight of 748.32 g/mol, XLogP of 6.42, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 87259629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).