N-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide

C87H161N15O17 — CID 118368945

IUPACN-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide
SMILESCCOCCOCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)C(CCCCN)NC(=O)CCCCC(=O)C(C)(C)C)NC(=O)C(CCCCN)NC(=O)CCCCC(=O)C(C)(C)C)NC(=O)C(CCCNC(=O)C(N)CCCCNC(=O)CCCCC(=O)C(C)(C)C)NC(=O)C(N)CCCCNC(=O)CCCCC(=O)C(C)(C)C
InChIInChI=1S/C87H161N15O17/c1-14-118-60-61-119-59-58-97-81(115)66(102-83(117)68(100-78(112)63(91)37-26-32-54-93-74(108)48-20-16-44-70(104)85(5,6)7)42-35-57-94-77(111)62(90)36-25-31-53-92-73(107)47-19-15-43-69(103)84(2,3)4)41-28-34-56-96-80(114)65(101-82(116)67(39-24-30-52-89)99-76(110)50-22-18-46-72(106)87(11,12)13)40-27-33-55-95-79(113)64(38-23-29-51-88)98-75(109)49-21-17-45-71(105)86(8,9)10/h62-68H,14-61,88-91H2,1-13H3,(H,92,107)(H,93,108)(H,94,111)(H,95,113)(H,96,114)(H,97,115)(H,98,109)(H,99,110)(H,100,112)(H,101,116)(H,102,117)
InChIKeySFNITKCWHDYQSJ-UHFFFAOYSA-N
MW1689.33 g/mol
LogP6.24
Rot. Bonds71

About N-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide

N-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide (PubChem CID 118368945) has the molecular formula C87H161N15O17 and a molecular weight of 1689.33 g/mol. Its IUPAC name is N-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide.

Molecular Properties

Compound NameN-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide
PubChem CID118368945
Molecular FormulaC87H161N15O17
Molecular Weight1689.33 g/mol
Exact Mass1688.22
IUPAC NameN-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide
SMILESCCOCCOCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)C(CCCCN)NC(=O)CCCCC(=O)C(C)(C)C)NC(=O)C(CCCCN)NC(=O)CCCCC(=O)C(C)(C)C)NC(=O)C(CCCNC(=O)C(N)CCCCNC(=O)CCCCC(=O)C(C)(C)C)NC(=O)C(N)CCCCNC(=O)CCCCC(=O)C(C)(C)C
InChIInChI=1S/C87H161N15O17/c1-14-118-60-61-119-59-58-97-81(115)66(102-83(117)68(100-78(112)63(91)37-26-32-54-93-74(108)48-20-16-44-70(104)85(5,6)7)42-35-57-94-77(111)62(90)36-25-31-53-92-73(107)47-19-15-43-69(103)84(2,3)4)41-28-34-56-96-80(114)65(101-82(116)67(39-24-30-52-89)99-76(110)50-22-18-46-72(106)87(11,12)13)40-27-33-55-95-79(113)64(38-23-29-51-88)98-75(109)49-21-17-45-71(105)86(8,9)10/h62-68H,14-61,88-91H2,1-13H3,(H,92,107)(H,93,108)(H,94,111)(H,95,113)(H,96,114)(H,97,115)(H,98,109)(H,99,110)(H,100,112)(H,101,116)(H,102,117)
InChIKeySFNITKCWHDYQSJ-UHFFFAOYSA-N
XLogP6.24
TPSA510.92 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds71
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001689.33
LogP ≤ 56.24
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide 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

2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[2-[2-(2-ethyl-2-methylbutoxy)ethoxy]ethylamino]-6-oxohexyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide
CID 147098057
tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane
CID 159240816
9,13-diamino-N-[5-[[9,13-diamino-2-(2,6-diaminohexanoylamino)-8-oxotridecanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]-2-(2,6-diaminohexanoylamino)-8-oxotridecanamide
CID 161376638
2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate
CID 88559385
(2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide
CID 88869320
(4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 127026180
12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide
CID 25143771
(2S)-2,6-diamino-N-[2-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]hexanamide
CID 89285381
2,6-diamino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[6-amino-1-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 171658554
2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide
CID 144955525
tert-butyl N-[5-amino-6-[[1-[[1-[6-(dodecanoylamino)hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 166082007
N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide
CID 135302695

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide?
The IUPAC name of N-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide (CID 118368945) is N-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide.
What is the SMILES notation for N-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide?
The canonical SMILES for N-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide is CCOCCOCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)C(CCCCN)NC(=O)CCCCC(=O)C(C)(C)C)NC(=O)C(CCCCN)NC(=O)CCCCC(=O)C(C)(C)C)NC(=O)C(CCCNC(=O)C(N)CCCCNC(=O)CCCCC(=O)C(C)(C)C)NC(=O)C(N)CCCCNC(=O)CCCCC(=O)C(C)(C)C.
What is the InChIKey of N-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide?
The InChIKey is SFNITKCWHDYQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H161N15O17/c1-14-118-60-61-119-59-58-97-81(115)66(102-83(117)68(100-78(112)63(91)37-26-32-54-93-74(108)48-20-16-44-70(104)85(5,6)7)42-35-57-94-77(111)62(90)36-25-31-53-92-73(107)47-19-15-43-69(103)84(2,3)4)41-28-34-56-96-80(114)65(101-82(116)67(39-24-30-52-89)99-76(110)50-22-18-46-72(106)87(11,12)13)40-27-33-55-95-79(113)64(38-23-29-51-88)98-75(109)49-21-17-45-71(105)86(8,9)10/h62-68H,14-61,88-91H2,1-13H3,(H,92,107)(H,93,108)(H,94,111)(H,95,113)(H,96,114)(H,97,115)(H,98,109)(H,99,110)(H,100,112)(H,101,116)(H,102,117).
What are the key properties of N-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide?
N-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide has a molecular weight of 1689.33 g/mol, XLogP of 6.24, 71 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide is sourced from PubChem (CID 118368945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).