2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide

C33H43N3O6 — CID 166846121

IUPAC2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide
SMILESC#CCN(C)CCNC(=O)C(C)(C)NC(=O)C/C=C/c1ccc(Cc2cc([C@@H]3OC[C@@H](O)[C@H](O)C3O)ccc2C)cc1
InChIInChI=1S/C33H43N3O6/c1-6-17-36(5)18-16-34-32(41)33(3,4)35-28(38)9-7-8-23-11-13-24(14-12-23)19-26-20-25(15-10-22(26)2)31-30(40)29(39)27(37)21-42-31/h1,7-8,10-15,20,27,29-31,37,39-40H,9,16-19,21H2,2-5H3,(H,34,41)(H,35,38)/b8-7+/t27-,29+,30?,31+/m1/s1
InChIKeyLTDCXRMXKZZWJD-UTGJZPGUSA-N
MW577.72 g/mol
LogP1.72
Rot. Bonds12

About 2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide

2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide (PubChem CID 166846121) has the molecular formula C33H43N3O6 and a molecular weight of 577.72 g/mol. Its IUPAC name is 2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide
PubChem CID166846121
Molecular FormulaC33H43N3O6
Molecular Weight577.72 g/mol
Exact Mass577.32
IUPAC Name2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide
SMILESC#CCN(C)CCNC(=O)C(C)(C)NC(=O)C/C=C/c1ccc(Cc2cc([C@@H]3OC[C@@H](O)[C@H](O)C3O)ccc2C)cc1
InChIInChI=1S/C33H43N3O6/c1-6-17-36(5)18-16-34-32(41)33(3,4)35-28(38)9-7-8-23-11-13-24(14-12-23)19-26-20-25(15-10-22(26)2)31-30(40)29(39)27(37)21-42-31/h1,7-8,10-15,20,27,29-31,37,39-40H,9,16-19,21H2,2-5H3,(H,34,41)(H,35,38)/b8-7+/t27-,29+,30?,31+/m1/s1
InChIKeyLTDCXRMXKZZWJD-UTGJZPGUSA-N
XLogP1.72
TPSA131.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.72
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide?
The IUPAC name of 2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide (CID 166846121) is 2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide.
What is the SMILES notation for 2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide?
The canonical SMILES for 2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide is C#CCN(C)CCNC(=O)C(C)(C)NC(=O)C/C=C/c1ccc(Cc2cc([C@@H]3OC[C@@H](O)[C@H](O)C3O)ccc2C)cc1.
What is the InChIKey of 2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide?
The InChIKey is LTDCXRMXKZZWJD-UTGJZPGUSA-N. The full InChI is InChI=1S/C33H43N3O6/c1-6-17-36(5)18-16-34-32(41)33(3,4)35-28(38)9-7-8-23-11-13-24(14-12-23)19-26-20-25(15-10-22(26)2)31-30(40)29(39)27(37)21-42-31/h1,7-8,10-15,20,27,29-31,37,39-40H,9,16-19,21H2,2-5H3,(H,34,41)(H,35,38)/b8-7+/t27-,29+,30?,31+/m1/s1.
What are the key properties of 2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide?
2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide has a molecular weight of 577.72 g/mol, XLogP of 1.72, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide is sourced from PubChem (CID 166846121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).