N-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-[2-[2-[2-[3-[[(5S)-5-carbamoylheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanamide

C43H82N6O14 — CID 159343472

IUPACN-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-[2-[2-[2-[3-[[(5S)-5-carbamoylheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanamide
SMILESCC[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCCC(=O)CCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC)C(N)=O)C(N)=O
InChIInChI=1S/C43H82N6O14/c1-3-36(42(44)54)10-4-6-17-47-40(52)15-21-57-25-29-61-33-32-60-28-24-56-20-9-12-37(50)11-8-14-39(51)49-19-23-59-27-31-63-35-34-62-30-26-58-22-16-41(53)48-18-7-5-13-38(46-2)43(45)55/h36,38,46H,3-35H2,1-2H3,(H2,44,54)(H2,45,55)(H,47,52)(H,48,53)(H,49,51)/t36-,38-/m0/s1
InChIKeyMJGWPPMIYVPFIV-BAEGBANDSA-N
MW907.16 g/mol
LogP0.69
Rot. Bonds49

About N-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-[2-[2-[2-[3-[[(5S)-5-carbamoylheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanamide

N-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-[2-[2-[2-[3-[[(5S)-5-carbamoylheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanamide (PubChem CID 159343472) has the molecular formula C43H82N6O14 and a molecular weight of 907.16 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-[2-[2-[2-[3-[[(5S)-5-carbamoylheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-[2-[2-[2-[3-[[(5S)-5-carbamoylheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanamide
PubChem CID159343472
Molecular FormulaC43H82N6O14
Molecular Weight907.16 g/mol
Exact Mass906.59
IUPAC NameN-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-[2-[2-[2-[3-[[(5S)-5-carbamoylheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanamide
SMILESCC[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCCC(=O)CCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC)C(N)=O)C(N)=O
InChIInChI=1S/C43H82N6O14/c1-3-36(42(44)54)10-4-6-17-47-40(52)15-21-57-25-29-61-33-32-60-28-24-56-20-9-12-37(50)11-8-14-39(51)49-19-23-59-27-31-63-35-34-62-30-26-58-22-16-41(53)48-18-7-5-13-38(46-2)43(45)55/h36,38,46H,3-35H2,1-2H3,(H2,44,54)(H2,45,55)(H,47,52)(H,48,53)(H,49,51)/t36-,38-/m0/s1
InChIKeyMJGWPPMIYVPFIV-BAEGBANDSA-N
XLogP0.69
TPSA276.42 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds49
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.16
LogP ≤ 50.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-[2-[2-[2-[3-[[(5S)-5-carbamoylheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanamide with MolForge

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Related Compounds

N-[5-(methylamino)-6-oxoheptyl]-3-(2-propoxyethoxy)propanamide
CID 153475321
18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid
CID 163427736
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoic acid
CID 147492080
CID 160997132
CID 160997132
6-[3-[2-[3-[bis[2-(2-aminoethoxy)ethyl]amino]-3-oxopropoxy]ethoxy]propanoylamino]-2-(methylamino)hexanamide
CID 178093292
12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid
CID 159019118
3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
CID 171600339
20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide
CID 158521151
13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid
CID 159055504
(2R)-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(1Z)-1-hydroxyimino-2-methylpropan-2-yl]amino]propan-2-yl]-N-ethyl-4-oxooctanediamide
CID 123289878
N-[1-amino-1-oxo-6-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]dodecanamide
CID 87060981
6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid
CID 156529854

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-[2-[2-[2-[3-[[(5S)-5-carbamoylheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanamide?
The IUPAC name of N-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-[2-[2-[2-[3-[[(5S)-5-carbamoylheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanamide (CID 159343472) is N-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-[2-[2-[2-[3-[[(5S)-5-carbamoylheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanamide.
What is the SMILES notation for N-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-[2-[2-[2-[3-[[(5S)-5-carbamoylheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanamide?
The canonical SMILES for N-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-[2-[2-[2-[3-[[(5S)-5-carbamoylheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanamide is CC[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCCC(=O)CCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC)C(N)=O)C(N)=O.
What is the InChIKey of N-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-[2-[2-[2-[3-[[(5S)-5-carbamoylheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanamide?
The InChIKey is MJGWPPMIYVPFIV-BAEGBANDSA-N. The full InChI is InChI=1S/C43H82N6O14/c1-3-36(42(44)54)10-4-6-17-47-40(52)15-21-57-25-29-61-33-32-60-28-24-56-20-9-12-37(50)11-8-14-39(51)49-19-23-59-27-31-63-35-34-62-30-26-58-22-16-41(53)48-18-7-5-13-38(46-2)43(45)55/h36,38,46H,3-35H2,1-2H3,(H2,44,54)(H2,45,55)(H,47,52)(H,48,53)(H,49,51)/t36-,38-/m0/s1.
What are the key properties of N-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-[2-[2-[2-[3-[[(5S)-5-carbamoylheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanamide?
N-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-[2-[2-[2-[3-[[(5S)-5-carbamoylheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanamide has a molecular weight of 907.16 g/mol, XLogP of 0.69, 49 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-[2-[2-[2-[3-[[(5S)-5-carbamoylheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanamide is sourced from PubChem (CID 159343472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).