[3,5-bis[[(2S)-2-(carboxymethyl)-4-methylpentyl]carbamoyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] sulfate

C34H49N2O12S- — CID 176596156

IUPAC[3,5-bis[[(2S)-2-(carboxymethyl)-4-methylpentyl]carbamoyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] sulfate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(=O)NC[C@H](CC(=O)O)CC(C)C)cc(OC(=O)NCC(CC(=O)O)CC(C)C)cc1OS(=O)(=O)[O-]
InChIInChI=1S/C34H50N2O12S/c1-19(2)10-23(13-30(37)38)17-35-33(41)46-25-15-28(47-34(42)36-18-24(11-20(3)4)14-31(39)40)32(29(16-25)48-49(43,44)45)27-12-22(7)8-9-26(27)21(5)6/h12,15-16,19-20,23-24,26-27H,5,8-11,13-14,17-18H2,1-4,6-7H3,(H,35,41)(H,36,42)(H,37,38)(H,39,40)(H,43,44,45)/p-1/t23?,24-,26-,27+/m0/s1
InChIKeyWVCNNPKZZMVCKF-UHEOGJPGSA-M
MW709.83 g/mol
LogP5.99
Rot. Bonds18

About [3,5-bis[[(2S)-2-(carboxymethyl)-4-methylpentyl]carbamoyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] sulfate

[3,5-bis[[(2S)-2-(carboxymethyl)-4-methylpentyl]carbamoyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] sulfate (PubChem CID 176596156) has the molecular formula C34H49N2O12S- and a molecular weight of 709.83 g/mol. Its IUPAC name is [3,5-bis[[(2S)-2-(carboxymethyl)-4-methylpentyl]carbamoyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] sulfate.

Molecular Properties

Compound Name[3,5-bis[[(2S)-2-(carboxymethyl)-4-methylpentyl]carbamoyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] sulfate
PubChem CID176596156
Molecular FormulaC34H49N2O12S-
Molecular Weight709.83 g/mol
Exact Mass709.30
IUPAC Name[3,5-bis[[(2S)-2-(carboxymethyl)-4-methylpentyl]carbamoyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] sulfate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(=O)NC[C@H](CC(=O)O)CC(C)C)cc(OC(=O)NCC(CC(=O)O)CC(C)C)cc1OS(=O)(=O)[O-]
InChIInChI=1S/C34H50N2O12S/c1-19(2)10-23(13-30(37)38)17-35-33(41)46-25-15-28(47-34(42)36-18-24(11-20(3)4)14-31(39)40)32(29(16-25)48-49(43,44)45)27-12-22(7)8-9-26(27)21(5)6/h12,15-16,19-20,23-24,26-27H,5,8-11,13-14,17-18H2,1-4,6-7H3,(H,35,41)(H,36,42)(H,37,38)(H,39,40)(H,43,44,45)/p-1/t23?,24-,26-,27+/m0/s1
InChIKeyWVCNNPKZZMVCKF-UHEOGJPGSA-M
XLogP5.99
TPSA217.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.83
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis[[(2S)-2-(carboxymethyl)-4-methylpentyl]carbamoyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] sulfate?
The IUPAC name of [3,5-bis[[(2S)-2-(carboxymethyl)-4-methylpentyl]carbamoyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] sulfate (CID 176596156) is [3,5-bis[[(2S)-2-(carboxymethyl)-4-methylpentyl]carbamoyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] sulfate.
What is the SMILES notation for [3,5-bis[[(2S)-2-(carboxymethyl)-4-methylpentyl]carbamoyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] sulfate?
The canonical SMILES for [3,5-bis[[(2S)-2-(carboxymethyl)-4-methylpentyl]carbamoyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] sulfate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(=O)NC[C@H](CC(=O)O)CC(C)C)cc(OC(=O)NCC(CC(=O)O)CC(C)C)cc1OS(=O)(=O)[O-].
What is the InChIKey of [3,5-bis[[(2S)-2-(carboxymethyl)-4-methylpentyl]carbamoyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] sulfate?
The InChIKey is WVCNNPKZZMVCKF-UHEOGJPGSA-M. The full InChI is InChI=1S/C34H50N2O12S/c1-19(2)10-23(13-30(37)38)17-35-33(41)46-25-15-28(47-34(42)36-18-24(11-20(3)4)14-31(39)40)32(29(16-25)48-49(43,44)45)27-12-22(7)8-9-26(27)21(5)6/h12,15-16,19-20,23-24,26-27H,5,8-11,13-14,17-18H2,1-4,6-7H3,(H,35,41)(H,36,42)(H,37,38)(H,39,40)(H,43,44,45)/p-1/t23?,24-,26-,27+/m0/s1.
What are the key properties of [3,5-bis[[(2S)-2-(carboxymethyl)-4-methylpentyl]carbamoyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] sulfate?
[3,5-bis[[(2S)-2-(carboxymethyl)-4-methylpentyl]carbamoyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] sulfate has a molecular weight of 709.83 g/mol, XLogP of 5.99, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[[(2S)-2-(carboxymethyl)-4-methylpentyl]carbamoyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] sulfate is sourced from PubChem (CID 176596156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).