2-[2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxymethyl]-2-[[3,3,5-trimethyl-5-[(3-prop-2-enoyloxypropanoylamino)methyl]cyclohexyl]carbamoyloxymethyl]butoxy]carbonylcyclohex-3-ene-1-carboxylic acid

C48H74N4O15 — CID 102370735

IUPAC2-[2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxymethyl]-2-[[3,3,5-trimethyl-5-[(3-prop-2-enoyloxypropanoylamino)methyl]cyclohexyl]carbamoyloxymethyl]butoxy]carbonylcyclohex-3-ene-1-carboxylic acid
SMILESC=CC(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC(CC)(COC(=O)NC2CC(C)(C)CC(C)(CNC(=O)CCOC(=O)C=C)C2)COC(=O)C2C=CCCC2C(=O)O)C1
InChIInChI=1S/C48H74N4O15/c1-10-37(54)62-18-17-36(53)49-27-46(8)23-33(22-44(4,5)25-46)52-43(61)67-31-48(12-3,29-65-40(58)35-16-14-13-15-34(35)39(56)57)30-66-41(59)50-28-47(9)24-32(21-45(6,7)26-47)51-42(60)64-20-19-63-38(55)11-2/h10-11,14,16,32-35H,1-2,12-13,15,17-31H2,3-9H3,(H,49,53)(H,50,59)(H,51,60)(H,52,61)(H,56,57)
InChIKeyKLAQROGZUVENBW-UHFFFAOYSA-N
MW947.13 g/mol
LogP5.91
Rot. Bonds23

About 2-[2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxymethyl]-2-[[3,3,5-trimethyl-5-[(3-prop-2-enoyloxypropanoylamino)methyl]cyclohexyl]carbamoyloxymethyl]butoxy]carbonylcyclohex-3-ene-1-carboxylic acid

2-[2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxymethyl]-2-[[3,3,5-trimethyl-5-[(3-prop-2-enoyloxypropanoylamino)methyl]cyclohexyl]carbamoyloxymethyl]butoxy]carbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 102370735) has the molecular formula C48H74N4O15 and a molecular weight of 947.13 g/mol. Its IUPAC name is 2-[2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxymethyl]-2-[[3,3,5-trimethyl-5-[(3-prop-2-enoyloxypropanoylamino)methyl]cyclohexyl]carbamoyloxymethyl]butoxy]carbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxymethyl]-2-[[3,3,5-trimethyl-5-[(3-prop-2-enoyloxypropanoylamino)methyl]cyclohexyl]carbamoyloxymethyl]butoxy]carbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID102370735
Molecular FormulaC48H74N4O15
Molecular Weight947.13 g/mol
Exact Mass946.52
IUPAC Name2-[2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxymethyl]-2-[[3,3,5-trimethyl-5-[(3-prop-2-enoyloxypropanoylamino)methyl]cyclohexyl]carbamoyloxymethyl]butoxy]carbonylcyclohex-3-ene-1-carboxylic acid
SMILESC=CC(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC(CC)(COC(=O)NC2CC(C)(C)CC(C)(CNC(=O)CCOC(=O)C=C)C2)COC(=O)C2C=CCCC2C(=O)O)C1
InChIInChI=1S/C48H74N4O15/c1-10-37(54)62-18-17-36(53)49-27-46(8)23-33(22-44(4,5)25-46)52-43(61)67-31-48(12-3,29-65-40(58)35-16-14-13-15-34(35)39(56)57)30-66-41(59)50-28-47(9)24-32(21-45(6,7)26-47)51-42(60)64-20-19-63-38(55)11-2/h10-11,14,16,32-35H,1-2,12-13,15,17-31H2,3-9H3,(H,49,53)(H,50,59)(H,51,60)(H,52,61)(H,56,57)
InChIKeyKLAQROGZUVENBW-UHFFFAOYSA-N
XLogP5.91
TPSA260.29 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.13
LogP ≤ 55.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxymethyl]-2-[[3,3,5-trimethyl-5-[(3-prop-2-enoyloxypropanoylamino)methyl]cyclohexyl]carbamoyloxymethyl]butoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2-[2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxymethyl]-2-[[3,3,5-trimethyl-5-[(3-prop-2-enoyloxypropanoylamino)methyl]cyclohexyl]carbamoyloxymethyl]butoxy]carbonylcyclohex-3-ene-1-carboxylic acid (CID 102370735) is 2-[2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxymethyl]-2-[[3,3,5-trimethyl-5-[(3-prop-2-enoyloxypropanoylamino)methyl]cyclohexyl]carbamoyloxymethyl]butoxy]carbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2-[2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxymethyl]-2-[[3,3,5-trimethyl-5-[(3-prop-2-enoyloxypropanoylamino)methyl]cyclohexyl]carbamoyloxymethyl]butoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2-[2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxymethyl]-2-[[3,3,5-trimethyl-5-[(3-prop-2-enoyloxypropanoylamino)methyl]cyclohexyl]carbamoyloxymethyl]butoxy]carbonylcyclohex-3-ene-1-carboxylic acid is C=CC(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC(CC)(COC(=O)NC2CC(C)(C)CC(C)(CNC(=O)CCOC(=O)C=C)C2)COC(=O)C2C=CCCC2C(=O)O)C1.
What is the InChIKey of 2-[2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxymethyl]-2-[[3,3,5-trimethyl-5-[(3-prop-2-enoyloxypropanoylamino)methyl]cyclohexyl]carbamoyloxymethyl]butoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is KLAQROGZUVENBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74N4O15/c1-10-37(54)62-18-17-36(53)49-27-46(8)23-33(22-44(4,5)25-46)52-43(61)67-31-48(12-3,29-65-40(58)35-16-14-13-15-34(35)39(56)57)30-66-41(59)50-28-47(9)24-32(21-45(6,7)26-47)51-42(60)64-20-19-63-38(55)11-2/h10-11,14,16,32-35H,1-2,12-13,15,17-31H2,3-9H3,(H,49,53)(H,50,59)(H,51,60)(H,52,61)(H,56,57).
What are the key properties of 2-[2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxymethyl]-2-[[3,3,5-trimethyl-5-[(3-prop-2-enoyloxypropanoylamino)methyl]cyclohexyl]carbamoyloxymethyl]butoxy]carbonylcyclohex-3-ene-1-carboxylic acid?
2-[2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxymethyl]-2-[[3,3,5-trimethyl-5-[(3-prop-2-enoyloxypropanoylamino)methyl]cyclohexyl]carbamoyloxymethyl]butoxy]carbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 947.13 g/mol, XLogP of 5.91, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxymethyl]-2-[[3,3,5-trimethyl-5-[(3-prop-2-enoyloxypropanoylamino)methyl]cyclohexyl]carbamoyloxymethyl]butoxy]carbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 102370735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).