1-[[[4,6-bis[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxypropoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]propan-2-yl prop-2-enoate

C33H51N9O12 — CID 139802254

IUPAC1-[[[4,6-bis[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxypropoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)COCN(CC(=O)NC)c1nc(N(COCC(C)OC(=O)C=C)CC(=O)NC)nc(N(COCC(C)OC(=O)C=C)CC(=O)NC)n1
InChIInChI=1S/C33H51N9O12/c1-10-28(46)52-22(4)16-49-19-40(13-25(43)34-7)31-37-32(41(14-26(44)35-8)20-50-17-23(5)53-29(47)11-2)39-33(38-31)42(15-27(45)36-9)21-51-18-24(6)54-30(48)12-3/h10-12,22-24H,1-3,13-21H2,4-9H3,(H,34,43)(H,35,44)(H,36,45)
InChIKeyVPMYBDDQKGJKDX-UHFFFAOYSA-N
MW765.82 g/mol
LogP-1.20
Rot. Bonds27

About 1-[[[4,6-bis[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxypropoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]propan-2-yl prop-2-enoate

1-[[[4,6-bis[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxypropoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]propan-2-yl prop-2-enoate (PubChem CID 139802254) has the molecular formula C33H51N9O12 and a molecular weight of 765.82 g/mol. Its IUPAC name is 1-[[[4,6-bis[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxypropoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1-[[[4,6-bis[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxypropoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]propan-2-yl prop-2-enoate
PubChem CID139802254
Molecular FormulaC33H51N9O12
Molecular Weight765.82 g/mol
Exact Mass765.37
IUPAC Name1-[[[4,6-bis[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxypropoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)COCN(CC(=O)NC)c1nc(N(COCC(C)OC(=O)C=C)CC(=O)NC)nc(N(COCC(C)OC(=O)C=C)CC(=O)NC)n1
InChIInChI=1S/C33H51N9O12/c1-10-28(46)52-22(4)16-49-19-40(13-25(43)34-7)31-37-32(41(14-26(44)35-8)20-50-17-23(5)53-29(47)11-2)39-33(38-31)42(15-27(45)36-9)21-51-18-24(6)54-30(48)12-3/h10-12,22-24H,1-3,13-21H2,4-9H3,(H,34,43)(H,35,44)(H,36,45)
InChIKeyVPMYBDDQKGJKDX-UHFFFAOYSA-N
XLogP-1.20
TPSA242.28 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.82
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[[[4,6-bis[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxypropoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]propan-2-yl prop-2-enoate with MolForge

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Related Compounds

2-[[[4-[bis[2-(2-methylprop-2-enoyloxy)ethoxymethyl]amino]-6-[[2-(methylamino)-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]ethyl 2-methylprop-2-enoate;2-[[[4-[bis(2-prop-2-enoyloxyethoxymethyl)amino]-6-[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxyethoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]ethyl prop-2-enoate
CID 158837987
1-(1-propoxypropan-2-yloxy)propan-2-yl prop-2-enoate
CID 20554752
ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide
CID 141243009
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
CID 172734708
CID 172734708
1-[1-[1-(1-butoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yl prop-2-enoate
CID 21458420
1-acetyloxypropan-2-yl prop-2-enoate
CID 87413306
(1-chloro-2-ethoxyethyl) prop-2-enoate
CID 174760133
1-dihydroxyphosphanyloxypropan-2-yl prop-2-enoate
CID 151009966
[[4,6-bis[methoxymethyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-(methoxymethyl)amino]methyl prop-2-enoate
CID 132518202
2-[2,3-bis(2-prop-2-enoyloxypropoxy)propoxy]propyl prop-2-enoate
CID 146608012
1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate
CID 91751167

Frequently Asked Questions

What is the IUPAC name of 1-[[[4,6-bis[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxypropoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]propan-2-yl prop-2-enoate?
The IUPAC name of 1-[[[4,6-bis[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxypropoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]propan-2-yl prop-2-enoate (CID 139802254) is 1-[[[4,6-bis[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxypropoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]propan-2-yl prop-2-enoate.
What is the SMILES notation for 1-[[[4,6-bis[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxypropoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]propan-2-yl prop-2-enoate?
The canonical SMILES for 1-[[[4,6-bis[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxypropoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]propan-2-yl prop-2-enoate is C=CC(=O)OC(C)COCN(CC(=O)NC)c1nc(N(COCC(C)OC(=O)C=C)CC(=O)NC)nc(N(COCC(C)OC(=O)C=C)CC(=O)NC)n1.
What is the InChIKey of 1-[[[4,6-bis[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxypropoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]propan-2-yl prop-2-enoate?
The InChIKey is VPMYBDDQKGJKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N9O12/c1-10-28(46)52-22(4)16-49-19-40(13-25(43)34-7)31-37-32(41(14-26(44)35-8)20-50-17-23(5)53-29(47)11-2)39-33(38-31)42(15-27(45)36-9)21-51-18-24(6)54-30(48)12-3/h10-12,22-24H,1-3,13-21H2,4-9H3,(H,34,43)(H,35,44)(H,36,45).
What are the key properties of 1-[[[4,6-bis[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxypropoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]propan-2-yl prop-2-enoate?
1-[[[4,6-bis[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxypropoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]propan-2-yl prop-2-enoate has a molecular weight of 765.82 g/mol, XLogP of -1.20, 27 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[4,6-bis[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxypropoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]propan-2-yl prop-2-enoate is sourced from PubChem (CID 139802254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).