3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C34H66N2O13 — CID 176584355

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(C)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(=O)C(C)C
InChIInChI=1S/C34H66N2O13/c1-29(2)34(40)31(36-30(3)4)7-5-6-10-35-32(37)8-11-41-13-15-43-17-19-45-21-23-47-25-27-49-28-26-48-24-22-46-20-18-44-16-14-42-12-9-33(38)39/h29-31,36H,5-28H2,1-4H3,(H,35,37)(H,38,39)/t31-/m0/s1
InChIKeyWPMZYGDVONFFTL-HKBQPEDESA-N
MW710.90 g/mol
LogP1.88
Rot. Bonds39

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 176584355) has the molecular formula C34H66N2O13 and a molecular weight of 710.90 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID176584355
Molecular FormulaC34H66N2O13
Molecular Weight710.90 g/mol
Exact Mass710.46
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(C)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(=O)C(C)C
InChIInChI=1S/C34H66N2O13/c1-29(2)34(40)31(36-30(3)4)7-5-6-10-35-32(37)8-11-41-13-15-43-17-19-45-21-23-47-25-27-49-28-26-48-24-22-46-20-18-44-16-14-42-12-9-33(38)39/h29-31,36H,5-28H2,1-4H3,(H,35,37)(H,38,39)/t31-/m0/s1
InChIKeyWPMZYGDVONFFTL-HKBQPEDESA-N
XLogP1.88
TPSA178.57 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.90
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]butanamide
CID 59260631
(2R)-2-(carbonofluoridoylamino)-5-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-5-oxopentanoic acid
CID 177067624
(2R)-2-(carbonofluoridoylamino)-5-[2-[2-[2-[[(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 177067625
4-methyl-N-[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]pentanamide
CID 146520641
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 59476973
N-[5-(methylamino)-6-oxoheptyl]-3-(2-propoxyethoxy)propanamide
CID 153475321
2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one
CID 139435461
2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one
CID 146513972
[(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid
CID 89264397
20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid
CID 148745233
5-[2-[2-[2-[2-[2-[2-[(5-carbamoyl-6-methylheptyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propan-2-ylamino)pentanoic acid
CID 176971759
16-[2-[2-[2-[2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 88854721

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 176584355) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CC(C)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(=O)C(C)C.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is WPMZYGDVONFFTL-HKBQPEDESA-N. The full InChI is InChI=1S/C34H66N2O13/c1-29(2)34(40)31(36-30(3)4)7-5-6-10-35-32(37)8-11-41-13-15-43-17-19-45-21-23-47-25-27-49-28-26-48-24-22-46-20-18-44-16-14-42-12-9-33(38)39/h29-31,36H,5-28H2,1-4H3,(H,35,37)(H,38,39)/t31-/m0/s1.
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 710.90 g/mol, XLogP of 1.88, 39 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 176584355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).