2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate

C34H56N6O14 — CID 58225448

IUPAC2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(CCCCNC(=O)OCCCCOC(=O)NCCCCC(NC(=O)OC)C(=O)NCCOC(=O)C(=C)C)NC(=O)OC
InChIInChI=1S/C34H56N6O14/c1-23(2)29(43)51-21-17-35-27(41)25(39-33(47)49-5)13-7-9-15-37-31(45)53-19-11-12-20-54-32(46)38-16-10-8-14-26(40-34(48)50-6)28(42)36-18-22-52-30(44)24(3)4/h25-26H,1,3,7-22H2,2,4-6H3,(H,35,41)(H,36,42)(H,37,45)(H,38,46)(H,39,47)(H,40,48)
InChIKeyXYSYFJDMKXYEEM-UHFFFAOYSA-N
MW772.85 g/mol
LogP1.48
Rot. Bonds27

About 2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate

2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 58225448) has the molecular formula C34H56N6O14 and a molecular weight of 772.85 g/mol. Its IUPAC name is 2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID58225448
Molecular FormulaC34H56N6O14
Molecular Weight772.85 g/mol
Exact Mass772.39
IUPAC Name2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(CCCCNC(=O)OCCCCOC(=O)NCCCCC(NC(=O)OC)C(=O)NCCOC(=O)C(=C)C)NC(=O)OC
InChIInChI=1S/C34H56N6O14/c1-23(2)29(43)51-21-17-35-27(41)25(39-33(47)49-5)13-7-9-15-37-31(45)53-19-11-12-20-54-32(46)38-16-10-8-14-26(40-34(48)50-6)28(42)36-18-22-52-30(44)24(3)4/h25-26H,1,3,7-22H2,2,4-6H3,(H,35,41)(H,36,42)(H,37,45)(H,38,46)(H,39,47)(H,40,48)
InChIKeyXYSYFJDMKXYEEM-UHFFFAOYSA-N
XLogP1.48
TPSA264.12 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.85
LogP ≤ 51.48
H-Bond Donors ≤ 56
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate (CID 58225448) is 2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)C(CCCCNC(=O)OCCCCOC(=O)NCCCCC(NC(=O)OC)C(=O)NCCOC(=O)C(=C)C)NC(=O)OC.
What is the InChIKey of 2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is XYSYFJDMKXYEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N6O14/c1-23(2)29(43)51-21-17-35-27(41)25(39-33(47)49-5)13-7-9-15-37-31(45)53-19-11-12-20-54-32(46)38-16-10-8-14-26(40-34(48)50-6)28(42)36-18-22-52-30(44)24(3)4/h25-26H,1,3,7-22H2,2,4-6H3,(H,35,41)(H,36,42)(H,37,45)(H,38,46)(H,39,47)(H,40,48).
What are the key properties of 2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate?
2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 772.85 g/mol, XLogP of 1.48, 27 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 58225448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).