N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide

C35H44N6O5 — CID 67075202

IUPACN-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide
SMILESCCOC(OCC)[C@@H](C)[C@H](NC(=O)C(C)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12)c1cccc2cccnc12
InChIInChI=1S/C35H44N6O5/c1-6-45-34(46-7-2)23(3)31(29-19-11-15-26-17-12-20-36-32(26)29)39-33(43)24(4)38-30(42)22-41(5)40-35(44)37-21-27-16-10-14-25-13-8-9-18-28(25)27/h8-20,23-24,31,34H,6-7,21-22H2,1-5H3,(H,38,42)(H,39,43)(H2,37,40,44)/t23-,24?,31-/m0/s1
InChIKeySWTVYOCPXRZNTG-AVRWNTAKSA-N
MW628.77 g/mol
LogP4.43
Rot. Bonds15

About N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide

N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide (PubChem CID 67075202) has the molecular formula C35H44N6O5 and a molecular weight of 628.77 g/mol. Its IUPAC name is N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide
PubChem CID67075202
Molecular FormulaC35H44N6O5
Molecular Weight628.77 g/mol
Exact Mass628.34
IUPAC NameN-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide
SMILESCCOC(OCC)[C@@H](C)[C@H](NC(=O)C(C)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12)c1cccc2cccnc12
InChIInChI=1S/C35H44N6O5/c1-6-45-34(46-7-2)23(3)31(29-19-11-15-26-17-12-20-36-32(26)29)39-33(43)24(4)38-30(42)22-41(5)40-35(44)37-21-27-16-10-14-25-13-8-9-18-28(25)27/h8-20,23-24,31,34H,6-7,21-22H2,1-5H3,(H,38,42)(H,39,43)(H2,37,40,44)/t23-,24?,31-/m0/s1
InChIKeySWTVYOCPXRZNTG-AVRWNTAKSA-N
XLogP4.43
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.77
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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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]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide?
The IUPAC name of N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide (CID 67075202) is N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide.
What is the SMILES notation for N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide?
The canonical SMILES for N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide is CCOC(OCC)[C@@H](C)[C@H](NC(=O)C(C)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12)c1cccc2cccnc12.
What is the InChIKey of N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide?
The InChIKey is SWTVYOCPXRZNTG-AVRWNTAKSA-N. The full InChI is InChI=1S/C35H44N6O5/c1-6-45-34(46-7-2)23(3)31(29-19-11-15-26-17-12-20-36-32(26)29)39-33(43)24(4)38-30(42)22-41(5)40-35(44)37-21-27-16-10-14-25-13-8-9-18-28(25)27/h8-20,23-24,31,34H,6-7,21-22H2,1-5H3,(H,38,42)(H,39,43)(H2,37,40,44)/t23-,24?,31-/m0/s1.
What are the key properties of N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide?
N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide has a molecular weight of 628.77 g/mol, XLogP of 4.43, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide is sourced from PubChem (CID 67075202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).