(1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid

C33H60N2O11 — CID 90182607

IUPAC(1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCO[C@H]1C[C@@H](O)[C@H](O[C@@H]2C[C@H](C(=O)NCCCC[C@H](NC)C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C(=O)O)C1
InChIInChI=1S/C33H60N2O11/c1-3-4-5-6-7-8-9-10-11-14-17-45-21-18-23(32(41)42)30(25(36)19-21)46-26-20-22(27(37)29(39)28(26)38)31(40)35-16-13-12-15-24(34-2)33(43)44/h21-30,34,36-39H,3-20H2,1-2H3,(H,35,40)(H,41,42)(H,43,44)/t21-,22+,23+,24+,25-,26-,27-,28+,29+,30-/m1/s1
InChIKeyJUUUJATZXBFPTI-MZDXYSDISA-N
MW660.85 g/mol
LogP1.96
Rot. Bonds23

About (1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid

(1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid (PubChem CID 90182607) has the molecular formula C33H60N2O11 and a molecular weight of 660.85 g/mol. Its IUPAC name is (1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid
PubChem CID90182607
Molecular FormulaC33H60N2O11
Molecular Weight660.85 g/mol
Exact Mass660.42
IUPAC Name(1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCO[C@H]1C[C@@H](O)[C@H](O[C@@H]2C[C@H](C(=O)NCCCC[C@H](NC)C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C(=O)O)C1
InChIInChI=1S/C33H60N2O11/c1-3-4-5-6-7-8-9-10-11-14-17-45-21-18-23(32(41)42)30(25(36)19-21)46-26-20-22(27(37)29(39)28(26)38)31(40)35-16-13-12-15-24(34-2)33(43)44/h21-30,34,36-39H,3-20H2,1-2H3,(H,35,40)(H,41,42)(H,43,44)/t21-,22+,23+,24+,25-,26-,27-,28+,29+,30-/m1/s1
InChIKeyJUUUJATZXBFPTI-MZDXYSDISA-N
XLogP1.96
TPSA215.11 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.85
LogP ≤ 51.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid with MolForge

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Related Compounds

6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid
CID 155091997
(2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 135213289
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
(3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide
CID 167356464
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40579321
5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid
CID 168992251
2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 154136601
6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
2-(decylcarbamoyl)cyclohexane-1-carboxylic acid
CID 5139462
(2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid
CID 90209237
2-(methylamino)-4-pentoxybutanoic acid
CID 63034607
(1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 7001791

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid (CID 90182607) is (1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid is CCCCCCCCCCCCO[C@H]1C[C@@H](O)[C@H](O[C@@H]2C[C@H](C(=O)NCCCC[C@H](NC)C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C(=O)O)C1.
What is the InChIKey of (1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is JUUUJATZXBFPTI-MZDXYSDISA-N. The full InChI is InChI=1S/C33H60N2O11/c1-3-4-5-6-7-8-9-10-11-14-17-45-21-18-23(32(41)42)30(25(36)19-21)46-26-20-22(27(37)29(39)28(26)38)31(40)35-16-13-12-15-24(34-2)33(43)44/h21-30,34,36-39H,3-20H2,1-2H3,(H,35,40)(H,41,42)(H,43,44)/t21-,22+,23+,24+,25-,26-,27-,28+,29+,30-/m1/s1.
What are the key properties of (1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid?
(1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 660.85 g/mol, XLogP of 1.96, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 90182607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).