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

C41H54N6O6 — CID 67075043

IUPAC2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]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)CN(C)NC(=O)NCc1ccccc1)c1cccc2cccnc12
InChIInChI=1S/C41H54N6O6/c1-8-51-39(52-9-2)28(3)36(33-19-13-17-31-18-14-24-42-37(31)33)45-38(49)34(25-29-20-22-32(23-21-29)53-41(4,5)6)44-35(48)27-47(7)46-40(50)43-26-30-15-11-10-12-16-30/h10-24,28,34,36,39H,8-9,25-27H2,1-7H3,(H,44,48)(H,45,49)(H2,43,46,50)/t28-,34?,36-/m0/s1
InChIKeyPQTNKUQPZNCKAE-AQFNWXAQSA-N
MW726.92 g/mol
LogP5.68
Rot. Bonds18

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

2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (PubChem CID 67075043) has the molecular formula C41H54N6O6 and a molecular weight of 726.92 g/mol. Its IUPAC name is 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]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-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
PubChem CID67075043
Molecular FormulaC41H54N6O6
Molecular Weight726.92 g/mol
Exact Mass726.41
IUPAC Name2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]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)CN(C)NC(=O)NCc1ccccc1)c1cccc2cccnc12
InChIInChI=1S/C41H54N6O6/c1-8-51-39(52-9-2)28(3)36(33-19-13-17-31-18-14-24-42-37(31)33)45-38(49)34(25-29-20-22-32(23-21-29)53-41(4,5)6)44-35(48)27-47(7)46-40(50)43-26-30-15-11-10-12-16-30/h10-24,28,34,36,39H,8-9,25-27H2,1-7H3,(H,44,48)(H,45,49)(H2,43,46,50)/t28-,34?,36-/m0/s1
InChIKeyPQTNKUQPZNCKAE-AQFNWXAQSA-N
XLogP5.68
TPSA143.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 55.68
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'}

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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]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The IUPAC name of 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (CID 67075043) is 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]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-[(benzylcarbamoylamino)-methylamino]acetyl]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-[(benzylcarbamoylamino)-methylamino]acetyl]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)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]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The InChIKey is PQTNKUQPZNCKAE-AQFNWXAQSA-N. The full InChI is InChI=1S/C41H54N6O6/c1-8-51-39(52-9-2)28(3)36(33-19-13-17-31-18-14-24-42-37(31)33)45-38(49)34(25-29-20-22-32(23-21-29)53-41(4,5)6)44-35(48)27-47(7)46-40(50)43-26-30-15-11-10-12-16-30/h10-24,28,34,36,39H,8-9,25-27H2,1-7H3,(H,44,48)(H,45,49)(H2,43,46,50)/t28-,34?,36-/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]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]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 726.92 g/mol, XLogP of 5.68, 18 rotatable bonds, 4 hydrogen bond donors, and 8 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]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 67075043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).