N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide

C41H48N6O3 — CID 153347821

IUPACN-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide
SMILESCCC(=O)N1c2ccccc2[C@H](Nc2ccc(CNCC(=O)Nc3ccc(N[C@@H]4C[C@H](C)N(C(=O)CC)c5ccccc54)cc3)cc2)C[C@@H]1C
InChIInChI=1S/C41H48N6O3/c1-5-40(49)46-27(3)23-35(33-11-7-9-13-37(33)46)43-30-17-15-29(16-18-30)25-42-26-39(48)45-32-21-19-31(20-22-32)44-36-24-28(4)47(41(50)6-2)38-14-10-8-12-34(36)38/h7-22,27-28,35-36,42-44H,5-6,23-26H2,1-4H3,(H,45,48)/t27-,28-,35+,36+/m0/s1
InChIKeyOYRQFGVYIZYVGP-ULMTZRPPSA-N
MW672.87 g/mol
LogP7.79
Rot. Bonds11

About N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide

N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide (PubChem CID 153347821) has the molecular formula C41H48N6O3 and a molecular weight of 672.87 g/mol. Its IUPAC name is N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide.

Molecular Properties

Compound NameN-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide
PubChem CID153347821
Molecular FormulaC41H48N6O3
Molecular Weight672.87 g/mol
Exact Mass672.38
IUPAC NameN-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide
SMILESCCC(=O)N1c2ccccc2[C@H](Nc2ccc(CNCC(=O)Nc3ccc(N[C@@H]4C[C@H](C)N(C(=O)CC)c5ccccc54)cc3)cc2)C[C@@H]1C
InChIInChI=1S/C41H48N6O3/c1-5-40(49)46-27(3)23-35(33-11-7-9-13-37(33)46)43-30-17-15-29(16-18-30)25-42-26-39(48)45-32-21-19-31(20-22-32)44-36-24-28(4)47(41(50)6-2)38-14-10-8-12-34(36)38/h7-22,27-28,35-36,42-44H,5-6,23-26H2,1-4H3,(H,45,48)/t27-,28-,35+,36+/m0/s1
InChIKeyOYRQFGVYIZYVGP-ULMTZRPPSA-N
XLogP7.79
TPSA105.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 57.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide?
The IUPAC name of N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide (CID 153347821) is N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide.
What is the SMILES notation for N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide?
The canonical SMILES for N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide is CCC(=O)N1c2ccccc2[C@H](Nc2ccc(CNCC(=O)Nc3ccc(N[C@@H]4C[C@H](C)N(C(=O)CC)c5ccccc54)cc3)cc2)C[C@@H]1C.
What is the InChIKey of N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide?
The InChIKey is OYRQFGVYIZYVGP-ULMTZRPPSA-N. The full InChI is InChI=1S/C41H48N6O3/c1-5-40(49)46-27(3)23-35(33-11-7-9-13-37(33)46)43-30-17-15-29(16-18-30)25-42-26-39(48)45-32-21-19-31(20-22-32)44-36-24-28(4)47(41(50)6-2)38-14-10-8-12-34(36)38/h7-22,27-28,35-36,42-44H,5-6,23-26H2,1-4H3,(H,45,48)/t27-,28-,35+,36+/m0/s1.
What are the key properties of N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide?
N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide has a molecular weight of 672.87 g/mol, XLogP of 7.79, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide is sourced from PubChem (CID 153347821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).