2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

C41H47FN6O6 — CID 22015674

IUPAC2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESCNC(=O)C(Cc1ccc2ccccc2c1)N1CCN(C(=O)C(Cc2ccc(F)cc2)NC(=O)C(Cc2ccc(O)cc2)NC(C)=O)C(CCCN)C1=O
InChIInChI=1S/C41H47FN6O6/c1-26(49)45-34(23-28-12-17-33(50)18-13-28)38(51)46-35(24-27-10-15-32(42)16-11-27)40(53)47-20-21-48(41(54)36(47)8-5-19-43)37(39(52)44-2)25-29-9-14-30-6-3-4-7-31(30)22-29/h3-4,6-7,9-18,22,34-37,50H,5,8,19-21,23-25,43H2,1-2H3,(H,44,52)(H,45,49)(H,46,51)
InChIKeySXUJMRVCHGCZRL-UHFFFAOYSA-N
MW738.86 g/mol
LogP2.59
Rot. Bonds15

About 2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 22015674) has the molecular formula C41H47FN6O6 and a molecular weight of 738.86 g/mol. Its IUPAC name is 2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
PubChem CID22015674
Molecular FormulaC41H47FN6O6
Molecular Weight738.86 g/mol
Exact Mass738.35
IUPAC Name2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESCNC(=O)C(Cc1ccc2ccccc2c1)N1CCN(C(=O)C(Cc2ccc(F)cc2)NC(=O)C(Cc2ccc(O)cc2)NC(C)=O)C(CCCN)C1=O
InChIInChI=1S/C41H47FN6O6/c1-26(49)45-34(23-28-12-17-33(50)18-13-28)38(51)46-35(24-27-10-15-32(42)16-11-27)40(53)47-20-21-48(41(54)36(47)8-5-19-43)37(39(52)44-2)25-29-9-14-30-6-3-4-7-31(30)22-29/h3-4,6-7,9-18,22,34-37,50H,5,8,19-21,23-25,43H2,1-2H3,(H,44,52)(H,45,49)(H,46,51)
InChIKeySXUJMRVCHGCZRL-UHFFFAOYSA-N
XLogP2.59
TPSA174.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.86
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide with MolForge

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Related Compounds

2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
CID 11756364
(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
CID 58737071
tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 25130145
2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide
CID 87900788
(2R)-2-[(3S)-3-(3-amino-3-oxopropyl)-4-[3-(4-fluorophenyl)propanoyl]-2-oxopiperazin-1-yl]-3-naphthalen-2-yl-N-phenylpropanamide
CID 173187343
2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide
CID 91255088
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide
CID 164614909
(2R)-2-amino-N-[[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-1-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)propanamide
CID 46897441
N-[3-(4-fluorophenyl)-1-[4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 91256276
(2R)-2-acetamido-N-[(2R)-1-[(2S,4R)-2-(3-aminopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1-tritylimidazol-4-yl)propanamide
CID 11847479
N-[1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 91575712
2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid
CID 70048237

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of 2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (CID 22015674) is 2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for 2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for 2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is CNC(=O)C(Cc1ccc2ccccc2c1)N1CCN(C(=O)C(Cc2ccc(F)cc2)NC(=O)C(Cc2ccc(O)cc2)NC(C)=O)C(CCCN)C1=O.
What is the InChIKey of 2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is SXUJMRVCHGCZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47FN6O6/c1-26(49)45-34(23-28-12-17-33(50)18-13-28)38(51)46-35(24-27-10-15-32(42)16-11-27)40(53)47-20-21-48(41(54)36(47)8-5-19-43)37(39(52)44-2)25-29-9-14-30-6-3-4-7-31(30)22-29/h3-4,6-7,9-18,22,34-37,50H,5,8,19-21,23-25,43H2,1-2H3,(H,44,52)(H,45,49)(H,46,51).
What are the key properties of 2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 738.86 g/mol, XLogP of 2.59, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 22015674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).