N-[1,3-bis[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide

C64H94N10O17 — CID 138548861

IUPACN-[1,3-bis[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide
SMILESCC(=O)CCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCOc1ccc(NC(C)=O)cc1)(COCCC(=O)NCCCNC(=O)CCCOc1ccc(NC(C)=O)cc1)COCCC(=O)NCCCNC(=O)CCCOc1ccc(NC(C)=O)cc1
InChIInChI=1S/C64H94N10O17/c1-47(75)12-5-13-63(85)74-64(44-86-41-29-60(82)68-35-9-32-65-57(79)14-6-38-89-54-23-17-51(18-24-54)71-48(2)76,45-87-42-30-61(83)69-36-10-33-66-58(80)15-7-39-90-55-25-19-52(20-26-55)72-49(3)77)46-88-43-31-62(84)70-37-11-34-67-59(81)16-8-40-91-56-27-21-53(22-28-56)73-50(4)78/h17-28H,5-16,29-46H2,1-4H3,(H,65,79)(H,66,80)(H,67,81)(H,68,82)(H,69,83)(H,70,84)(H,71,76)(H,72,77)(H,73,78)(H,74,85)
InChIKeyAGXVBLNZLNBUHE-UHFFFAOYSA-N
MW1275.51 g/mol
LogP4.14
Rot. Bonds50

About N-[1,3-bis[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide

N-[1,3-bis[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide (PubChem CID 138548861) has the molecular formula C64H94N10O17 and a molecular weight of 1275.51 g/mol. Its IUPAC name is N-[1,3-bis[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide.

Molecular Properties

Compound NameN-[1,3-bis[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide
PubChem CID138548861
Molecular FormulaC64H94N10O17
Molecular Weight1275.51 g/mol
Exact Mass1274.68
IUPAC NameN-[1,3-bis[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide
SMILESCC(=O)CCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCOc1ccc(NC(C)=O)cc1)(COCCC(=O)NCCCNC(=O)CCCOc1ccc(NC(C)=O)cc1)COCCC(=O)NCCCNC(=O)CCCOc1ccc(NC(C)=O)cc1
InChIInChI=1S/C64H94N10O17/c1-47(75)12-5-13-63(85)74-64(44-86-41-29-60(82)68-35-9-32-65-57(79)14-6-38-89-54-23-17-51(18-24-54)71-48(2)76,45-87-42-30-61(83)69-36-10-33-66-58(80)15-7-39-90-55-25-19-52(20-26-55)72-49(3)77)46-88-43-31-62(84)70-37-11-34-67-59(81)16-8-40-91-56-27-21-53(22-28-56)73-50(4)78/h17-28H,5-16,29-46H2,1-4H3,(H,65,79)(H,66,80)(H,67,81)(H,68,82)(H,69,83)(H,70,84)(H,71,76)(H,72,77)(H,73,78)(H,74,85)
InChIKeyAGXVBLNZLNBUHE-UHFFFAOYSA-N
XLogP4.14
TPSA363.45 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds50
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.51
LogP ≤ 54.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[1,3-bis[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide
CID 142559551
N-[1,3-bis[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methoxyphenyl)sulfonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide
CID 138548816
benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate
CID 168888452
butyl 5-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate
CID 129026969
N-[1-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3,9-dioxo-12-[4-(2-oxopropyl)phenoxy]dodecoxy]propan-2-yl]-6-methyl-5-oxoheptanamide;N-[1-[3-[[3-(4-hydroxyanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[8-(4-hydroxyphenyl)-3,7-dioxooctoxy]methyl]-3-[3-[[4-(4-hydroxyphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-6-methyl-5-oxoheptanamide;hydroxy-[6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl]phosphinate;6-methyl-N-[1-[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[8-(4-methylphenyl)-3,7-dioxooctoxy]methyl]-3-[3-[[4-(4-methylphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-5-oxoheptanamide
CID 160915408
6-methyl-N-[1-[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]-3-[3-[[4-(4-methylphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-5-oxoheptanamide
CID 159774550
4-(4-oxopentoxy)-N-[4-[[4-(4-oxopentoxy)benzoyl]amino]phenyl]benzamide
CID 23520545
N-[1-[3-[[3-(4-hydroxyanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-oxo-3-(3-oxopropylamino)propoxy]methyl]-3-(3-oxopropoxy)propan-2-yl]-6-methyl-5-oxoheptanamide
CID 170584791
N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide
CID 170005572
N-[4-(4-pentoxybutoxy)phenyl]acetamide
CID 142679131
12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid
CID 90058979
N-[4-(3-chloropropoxy)phenyl]acetamide
CID 5147668

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide?
The IUPAC name of N-[1,3-bis[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide (CID 138548861) is N-[1,3-bis[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide.
What is the SMILES notation for N-[1,3-bis[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide?
The canonical SMILES for N-[1,3-bis[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide is CC(=O)CCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCOc1ccc(NC(C)=O)cc1)(COCCC(=O)NCCCNC(=O)CCCOc1ccc(NC(C)=O)cc1)COCCC(=O)NCCCNC(=O)CCCOc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[1,3-bis[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide?
The InChIKey is AGXVBLNZLNBUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H94N10O17/c1-47(75)12-5-13-63(85)74-64(44-86-41-29-60(82)68-35-9-32-65-57(79)14-6-38-89-54-23-17-51(18-24-54)71-48(2)76,45-87-42-30-61(83)69-36-10-33-66-58(80)15-7-39-90-55-25-19-52(20-26-55)72-49(3)77)46-88-43-31-62(84)70-37-11-34-67-59(81)16-8-40-91-56-27-21-53(22-28-56)73-50(4)78/h17-28H,5-16,29-46H2,1-4H3,(H,65,79)(H,66,80)(H,67,81)(H,68,82)(H,69,83)(H,70,84)(H,71,76)(H,72,77)(H,73,78)(H,74,85).
What are the key properties of N-[1,3-bis[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide?
N-[1,3-bis[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide has a molecular weight of 1275.51 g/mol, XLogP of 4.14, 50 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-oxohexanamide is sourced from PubChem (CID 138548861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).