18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C33H58N2O10 — CID 158135994

IUPAC18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESCCOCCCC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C33H58N2O10/c1-2-45-25-17-18-26(36)21-22-27(32(41)42)35-30(38)24-23-28(33(43)44)34-29(37)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-31(39)40/h27-28H,2-25H2,1H3,(H,34,37)(H,35,38)(H,39,40)(H,41,42)(H,43,44)/t27-,28-/m0/s1
InChIKeyPRGHQIUGCHVFLX-NSOVKSMOSA-N
MW642.83 g/mol
LogP5.40
Rot. Bonds32

About 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 158135994) has the molecular formula C33H58N2O10 and a molecular weight of 642.83 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
PubChem CID158135994
Molecular FormulaC33H58N2O10
Molecular Weight642.83 g/mol
Exact Mass642.41
IUPAC Name18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESCCOCCCC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C33H58N2O10/c1-2-45-25-17-18-26(36)21-22-27(32(41)42)35-30(38)24-23-28(33(43)44)34-29(37)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-31(39)40/h27-28H,2-25H2,1H3,(H,34,37)(H,35,38)(H,39,40)(H,41,42)(H,43,44)/t27-,28-/m0/s1
InChIKeyPRGHQIUGCHVFLX-NSOVKSMOSA-N
XLogP5.40
TPSA196.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 55.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid
CID 157375427
17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid
CID 147483841
18-[[(1S)-1-carboxy-7-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 158708171
22-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 175629843
18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 89403948
(2S)-2-(4-ethoxybutanoylamino)pentanoic acid
CID 107564387
N-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid
CID 158490685
(2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid
CID 107820770
18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid
CID 165058045
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946725
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 175629394
(2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid
CID 158691395

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 158135994) is 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is CCOCCCC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The InChIKey is PRGHQIUGCHVFLX-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H58N2O10/c1-2-45-25-17-18-26(36)21-22-27(32(41)42)35-30(38)24-23-28(33(43)44)34-29(37)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-31(39)40/h27-28H,2-25H2,1H3,(H,34,37)(H,35,38)(H,39,40)(H,41,42)(H,43,44)/t27-,28-/m0/s1.
What are the key properties of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 642.83 g/mol, XLogP of 5.40, 32 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 158135994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).