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

C31H42N6O5 — CID 67075483

IUPAC2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide
SMILESCCOC(OCC)[C@@H](C)[C@H](NC(=O)C(C)NC(=O)CN(C)NC(=O)NCc1ccccc1)c1cccc2cccnc12
InChIInChI=1S/C31H42N6O5/c1-6-41-30(42-7-2)21(3)27(25-17-11-15-24-16-12-18-32-28(24)25)35-29(39)22(4)34-26(38)20-37(5)36-31(40)33-19-23-13-9-8-10-14-23/h8-18,21-22,27,30H,6-7,19-20H2,1-5H3,(H,34,38)(H,35,39)(H2,33,36,40)/t21-,22?,27-/m0/s1
InChIKeyCPOHEMDXMMPKPJ-OOJDHBDPSA-N
MW578.71 g/mol
LogP3.28
Rot. Bonds15

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

2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide (PubChem CID 67075483) has the molecular formula C31H42N6O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide.

Molecular Properties

Compound Name2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide
PubChem CID67075483
Molecular FormulaC31H42N6O5
Molecular Weight578.71 g/mol
Exact Mass578.32
IUPAC Name2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide
SMILESCCOC(OCC)[C@@H](C)[C@H](NC(=O)C(C)NC(=O)CN(C)NC(=O)NCc1ccccc1)c1cccc2cccnc12
InChIInChI=1S/C31H42N6O5/c1-6-41-30(42-7-2)21(3)27(25-17-11-15-24-16-12-18-32-28(24)25)35-29(39)22(4)34-26(38)20-37(5)36-31(40)33-19-23-13-9-8-10-14-23/h8-18,21-22,27,30H,6-7,19-20H2,1-5H3,(H,34,38)(H,35,39)(H2,33,36,40)/t21-,22?,27-/m0/s1
InChIKeyCPOHEMDXMMPKPJ-OOJDHBDPSA-N
XLogP3.28
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 53.28
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 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide?
The IUPAC name of 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide (CID 67075483) is 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide.
What is the SMILES notation for 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide?
The canonical SMILES for 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide is CCOC(OCC)[C@@H](C)[C@H](NC(=O)C(C)NC(=O)CN(C)NC(=O)NCc1ccccc1)c1cccc2cccnc12.
What is the InChIKey of 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide?
The InChIKey is CPOHEMDXMMPKPJ-OOJDHBDPSA-N. The full InChI is InChI=1S/C31H42N6O5/c1-6-41-30(42-7-2)21(3)27(25-17-11-15-24-16-12-18-32-28(24)25)35-29(39)22(4)34-26(38)20-37(5)36-31(40)33-19-23-13-9-8-10-14-23/h8-18,21-22,27,30H,6-7,19-20H2,1-5H3,(H,34,38)(H,35,39)(H2,33,36,40)/t21-,22?,27-/m0/s1.
What are the key properties of 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide?
2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide has a molecular weight of 578.71 g/mol, XLogP of 3.28, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide is sourced from PubChem (CID 67075483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).