(1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclopentane-1-carboxylic acid

C26H46N2O9 — CID 166676927

IUPAC(1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclopentane-1-carboxylic acid
SMILESC=C(C)OCCOCCOCCOCCNC(=O)O[C@H]1[C@@H]([C@H](NC(C)=O)C(CC)CC)CC[C@@H]1C(=O)O
InChIInChI=1S/C26H46N2O9/c1-6-20(7-2)23(28-19(5)29)21-8-9-22(25(30)31)24(21)37-26(32)27-10-11-33-12-13-34-14-15-35-16-17-36-18(3)4/h20-24H,3,6-17H2,1-2,4-5H3,(H,27,32)(H,28,29)(H,30,31)/t21-,22+,23-,24+/m1/s1
InChIKeyISXKXUDEDJBPES-QPXUXIHVSA-N
MW530.66 g/mol
LogP2.73
Rot. Bonds20

About (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclopentane-1-carboxylic acid

(1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclopentane-1-carboxylic acid (PubChem CID 166676927) has the molecular formula C26H46N2O9 and a molecular weight of 530.66 g/mol. Its IUPAC name is (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclopentane-1-carboxylic acid
PubChem CID166676927
Molecular FormulaC26H46N2O9
Molecular Weight530.66 g/mol
Exact Mass530.32
IUPAC Name(1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclopentane-1-carboxylic acid
SMILESC=C(C)OCCOCCOCCOCCNC(=O)O[C@H]1[C@@H]([C@H](NC(C)=O)C(CC)CC)CC[C@@H]1C(=O)O
InChIInChI=1S/C26H46N2O9/c1-6-20(7-2)23(28-19(5)29)21-8-9-22(25(30)31)24(21)37-26(32)27-10-11-33-12-13-34-14-15-35-16-17-36-18(3)4/h20-24H,3,6-17H2,1-2,4-5H3,(H,27,32)(H,28,29)(H,30,31)/t21-,22+,23-,24+/m1/s1
InChIKeyISXKXUDEDJBPES-QPXUXIHVSA-N
XLogP2.73
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3S,4R)-2-[2-[5-[2-[[(1S,2S,3R,5S)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]oxycarbonylamino]ethoxy]-3-methylpentoxy]ethylcarbamoyloxy]-4-(diaminomethylideneamino)-3-(2-ethylbutyl)cyclopentane-1-carboxylic acid;N-methylacetamide
CID 159617796
(1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-(2-methylpropanoylamino)cyclopentane-1-carboxylic acid
CID 170419867
(1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid
CID 160633337
methyl 3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentane-1-carboxylate
CID 123520214
3-(1-acetamido-2-ethylbutyl)-4-aminocyclopentane-1-carboxylic acid;hydrochloride
CID 70030931
2-[3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentyl]acetic acid
CID 123254355
(1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[6-[[2-[[(2R)-5-[6-[[(1R,2S,3R)-2-[(1R)-1-acetamido-2-ethylbutyl]-3-(diaminomethylideneamino)cyclopentyl]oxycarbonylamino]hexylamino]-5-oxo-2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]hexylcarbamoyloxy]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 167675834
(1R,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[7-[2-[(1S,2S,3R,5R)-2-[(1R)-1-acetamido-2-ethylbutyl]-5-carboxy-3-(diaminomethylideneamino)cyclopentyl]sulfanylethoxy]-4-methylheptoxy]ethylsulfanyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 158748588
(1R,2R,3R,4S)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 15954391
cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 56603762
(3R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 129317861
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;trihydrate
CID 11954371

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclopentane-1-carboxylic acid (CID 166676927) is (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclopentane-1-carboxylic acid is C=C(C)OCCOCCOCCOCCNC(=O)O[C@H]1[C@@H]([C@H](NC(C)=O)C(CC)CC)CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclopentane-1-carboxylic acid?
The InChIKey is ISXKXUDEDJBPES-QPXUXIHVSA-N. The full InChI is InChI=1S/C26H46N2O9/c1-6-20(7-2)23(28-19(5)29)21-8-9-22(25(30)31)24(21)37-26(32)27-10-11-33-12-13-34-14-15-35-16-17-36-18(3)4/h20-24H,3,6-17H2,1-2,4-5H3,(H,27,32)(H,28,29)(H,30,31)/t21-,22+,23-,24+/m1/s1.
What are the key properties of (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclopentane-1-carboxylic acid?
(1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclopentane-1-carboxylic acid has a molecular weight of 530.66 g/mol, XLogP of 2.73, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-[2-[2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 166676927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).