2-[6-[[6-(diethylaminooxycarbonylamino)hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-(diethylaminooxycarbonylamino)octanoyl]carbamoyl]oxyethyl prop-2-enoate

C43H75N7O14 — CID 157236371

IUPAC2-[6-[[6-(diethylaminooxycarbonylamino)hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-(diethylaminooxycarbonylamino)octanoyl]carbamoyl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)N(CCCCCCNC(=O)N(CCCCCCNC(=O)ON(CC)CC)C(=O)OCCOC(=O)C=C)C(=O)CCCCCCCNC(=O)ON(CC)CC
InChIInChI=1S/C43H75N7O14/c1-7-37(52)59-32-34-61-42(57)49(36(51)26-20-14-13-15-22-28-45-40(55)63-47(9-3)10-4)30-24-18-16-21-27-44-39(54)50(43(58)62-35-33-60-38(53)8-2)31-25-19-17-23-29-46-41(56)64-48(11-5)12-6/h7-8H,1-2,9-35H2,3-6H3,(H,44,54)(H,45,55)(H,46,56)
InChIKeyAURKVZIZGIGYFZ-UHFFFAOYSA-N
MW914.11 g/mol
LogP5.99
Rot. Bonds36

About 2-[6-[[6-(diethylaminooxycarbonylamino)hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-(diethylaminooxycarbonylamino)octanoyl]carbamoyl]oxyethyl prop-2-enoate

2-[6-[[6-(diethylaminooxycarbonylamino)hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-(diethylaminooxycarbonylamino)octanoyl]carbamoyl]oxyethyl prop-2-enoate (PubChem CID 157236371) has the molecular formula C43H75N7O14 and a molecular weight of 914.11 g/mol. Its IUPAC name is 2-[6-[[6-(diethylaminooxycarbonylamino)hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-(diethylaminooxycarbonylamino)octanoyl]carbamoyl]oxyethyl prop-2-enoate.

Molecular Properties

Compound Name2-[6-[[6-(diethylaminooxycarbonylamino)hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-(diethylaminooxycarbonylamino)octanoyl]carbamoyl]oxyethyl prop-2-enoate
PubChem CID157236371
Molecular FormulaC43H75N7O14
Molecular Weight914.11 g/mol
Exact Mass913.54
IUPAC Name2-[6-[[6-(diethylaminooxycarbonylamino)hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-(diethylaminooxycarbonylamino)octanoyl]carbamoyl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)N(CCCCCCNC(=O)N(CCCCCCNC(=O)ON(CC)CC)C(=O)OCCOC(=O)C=C)C(=O)CCCCCCCNC(=O)ON(CC)CC
InChIInChI=1S/C43H75N7O14/c1-7-37(52)59-32-34-61-42(57)49(36(51)26-20-14-13-15-22-28-45-40(55)63-47(9-3)10-4)30-24-18-16-21-27-44-39(54)50(43(58)62-35-33-60-38(53)8-2)31-25-19-17-23-29-46-41(56)64-48(11-5)12-6/h7-8H,1-2,9-35H2,3-6H3,(H,44,54)(H,45,55)(H,46,56)
InChIKeyAURKVZIZGIGYFZ-UHFFFAOYSA-N
XLogP5.99
TPSA240.99 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.11
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[6-(diethylaminooxycarbonylamino)hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-(diethylaminooxycarbonylamino)octanoyl]carbamoyl]oxyethyl prop-2-enoate?
The IUPAC name of 2-[6-[[6-(diethylaminooxycarbonylamino)hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-(diethylaminooxycarbonylamino)octanoyl]carbamoyl]oxyethyl prop-2-enoate (CID 157236371) is 2-[6-[[6-(diethylaminooxycarbonylamino)hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-(diethylaminooxycarbonylamino)octanoyl]carbamoyl]oxyethyl prop-2-enoate.
What is the SMILES notation for 2-[6-[[6-(diethylaminooxycarbonylamino)hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-(diethylaminooxycarbonylamino)octanoyl]carbamoyl]oxyethyl prop-2-enoate?
The canonical SMILES for 2-[6-[[6-(diethylaminooxycarbonylamino)hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-(diethylaminooxycarbonylamino)octanoyl]carbamoyl]oxyethyl prop-2-enoate is C=CC(=O)OCCOC(=O)N(CCCCCCNC(=O)N(CCCCCCNC(=O)ON(CC)CC)C(=O)OCCOC(=O)C=C)C(=O)CCCCCCCNC(=O)ON(CC)CC.
What is the InChIKey of 2-[6-[[6-(diethylaminooxycarbonylamino)hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-(diethylaminooxycarbonylamino)octanoyl]carbamoyl]oxyethyl prop-2-enoate?
The InChIKey is AURKVZIZGIGYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H75N7O14/c1-7-37(52)59-32-34-61-42(57)49(36(51)26-20-14-13-15-22-28-45-40(55)63-47(9-3)10-4)30-24-18-16-21-27-44-39(54)50(43(58)62-35-33-60-38(53)8-2)31-25-19-17-23-29-46-41(56)64-48(11-5)12-6/h7-8H,1-2,9-35H2,3-6H3,(H,44,54)(H,45,55)(H,46,56).
What are the key properties of 2-[6-[[6-(diethylaminooxycarbonylamino)hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-(diethylaminooxycarbonylamino)octanoyl]carbamoyl]oxyethyl prop-2-enoate?
2-[6-[[6-(diethylaminooxycarbonylamino)hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-(diethylaminooxycarbonylamino)octanoyl]carbamoyl]oxyethyl prop-2-enoate has a molecular weight of 914.11 g/mol, XLogP of 5.99, 36 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[6-(diethylaminooxycarbonylamino)hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-(diethylaminooxycarbonylamino)octanoyl]carbamoyl]oxyethyl prop-2-enoate is sourced from PubChem (CID 157236371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).