3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

C35H33N5O7 — CID 142551969

IUPAC3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
SMILESCN(C)C/C=C/C(=O)NCCCOC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIInChI=1S/C35H33N5O7/c1-34-35(45,33(44)46-17-9-15-36-23(41)14-8-16-38(2)3)18-24(47-34)39-21-12-6-4-10-19(21)25-27-28(32(43)37-31(27)42)26-20-11-5-7-13-22(20)40(34)30(26)29(25)39/h4-8,10-14,24,45H,9,15-18H2,1-3H3,(H,36,41)(H,37,42,43)/b14-8+/t24?,34-,35-/m0/s1
InChIKeyQBDQAXGJGVGDGF-WFLAPUNWSA-N
MW635.68 g/mol
LogP3.29
Rot. Bonds8

About 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate (PubChem CID 142551969) has the molecular formula C35H33N5O7 and a molecular weight of 635.68 g/mol. Its IUPAC name is 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate.

Molecular Properties

Compound Name3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
PubChem CID142551969
Molecular FormulaC35H33N5O7
Molecular Weight635.68 g/mol
Exact Mass635.24
IUPAC Name3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
SMILESCN(C)C/C=C/C(=O)NCCCOC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIInChI=1S/C35H33N5O7/c1-34-35(45,33(44)46-17-9-15-36-23(41)14-8-16-38(2)3)18-24(47-34)39-21-12-6-4-10-19(21)25-27-28(32(43)37-31(27)42)26-20-11-5-7-13-22(20)40(34)30(26)29(25)39/h4-8,10-14,24,45H,9,15-18H2,1-3H3,(H,36,41)(H,37,42,43)/b14-8+/t24?,34-,35-/m0/s1
InChIKeyQBDQAXGJGVGDGF-WFLAPUNWSA-N
XLogP3.29
TPSA144.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.68
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate?
The IUPAC name of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate (CID 142551969) is 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate.
What is the SMILES notation for 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate?
The canonical SMILES for 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate is CN(C)C/C=C/C(=O)NCCCOC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O.
What is the InChIKey of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate?
The InChIKey is QBDQAXGJGVGDGF-WFLAPUNWSA-N. The full InChI is InChI=1S/C35H33N5O7/c1-34-35(45,33(44)46-17-9-15-36-23(41)14-8-16-38(2)3)18-24(47-34)39-21-12-6-4-10-19(21)25-27-28(32(43)37-31(27)42)26-20-11-5-7-13-22(20)40(34)30(26)29(25)39/h4-8,10-14,24,45H,9,15-18H2,1-3H3,(H,36,41)(H,37,42,43)/b14-8+/t24?,34-,35-/m0/s1.
What are the key properties of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate?
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate has a molecular weight of 635.68 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate is sourced from PubChem (CID 142551969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).