(Z,4E)-2-[(dimethylamino)methyl]-4-ethylidene-3,3-dimethyl-N-[1-[methyl-[(E)-3-methyl-4-oxo-4-(pentan-2-ylamino)but-2-enyl]amino]-1-oxopropan-2-yl]oct-5-enamide

C29H52N4O3 — CID 154932440

IUPAC(Z,4E)-2-[(dimethylamino)methyl]-4-ethylidene-3,3-dimethyl-N-[1-[methyl-[(E)-3-methyl-4-oxo-4-(pentan-2-ylamino)but-2-enyl]amino]-1-oxopropan-2-yl]oct-5-enamide
SMILESC/C=C(\C=C/CC)C(C)(C)C(CN(C)C)C(=O)NC(C)C(=O)N(C)C/C=C(\C)C(=O)NC(C)CCC
InChIInChI=1S/C29H52N4O3/c1-12-15-17-24(14-3)29(7,8)25(20-32(9)10)27(35)31-23(6)28(36)33(11)19-18-21(4)26(34)30-22(5)16-13-2/h14-15,17-18,22-23,25H,12-13,16,19-20H2,1-11H3,(H,30,34)(H,31,35)/b17-15-,21-18+,24-14+
InChIKeyWFGCMDUWIUAZQO-XZIOIDBPSA-N
MW504.76 g/mol
LogP4.32
Rot. Bonds15

About (Z,4E)-2-[(dimethylamino)methyl]-4-ethylidene-3,3-dimethyl-N-[1-[methyl-[(E)-3-methyl-4-oxo-4-(pentan-2-ylamino)but-2-enyl]amino]-1-oxopropan-2-yl]oct-5-enamide

(Z,4E)-2-[(dimethylamino)methyl]-4-ethylidene-3,3-dimethyl-N-[1-[methyl-[(E)-3-methyl-4-oxo-4-(pentan-2-ylamino)but-2-enyl]amino]-1-oxopropan-2-yl]oct-5-enamide (PubChem CID 154932440) has the molecular formula C29H52N4O3 and a molecular weight of 504.76 g/mol. Its IUPAC name is (Z,4E)-2-[(dimethylamino)methyl]-4-ethylidene-3,3-dimethyl-N-[1-[methyl-[(E)-3-methyl-4-oxo-4-(pentan-2-ylamino)but-2-enyl]amino]-1-oxopropan-2-yl]oct-5-enamide.

Molecular Properties

Compound Name(Z,4E)-2-[(dimethylamino)methyl]-4-ethylidene-3,3-dimethyl-N-[1-[methyl-[(E)-3-methyl-4-oxo-4-(pentan-2-ylamino)but-2-enyl]amino]-1-oxopropan-2-yl]oct-5-enamide
PubChem CID154932440
Molecular FormulaC29H52N4O3
Molecular Weight504.76 g/mol
Exact Mass504.40
IUPAC Name(Z,4E)-2-[(dimethylamino)methyl]-4-ethylidene-3,3-dimethyl-N-[1-[methyl-[(E)-3-methyl-4-oxo-4-(pentan-2-ylamino)but-2-enyl]amino]-1-oxopropan-2-yl]oct-5-enamide
SMILESC/C=C(\C=C/CC)C(C)(C)C(CN(C)C)C(=O)NC(C)C(=O)N(C)C/C=C(\C)C(=O)NC(C)CCC
InChIInChI=1S/C29H52N4O3/c1-12-15-17-24(14-3)29(7,8)25(20-32(9)10)27(35)31-23(6)28(36)33(11)19-18-21(4)26(34)30-22(5)16-13-2/h14-15,17-18,22-23,25H,12-13,16,19-20H2,1-11H3,(H,30,34)(H,31,35)/b17-15-,21-18+,24-14+
InChIKeyWFGCMDUWIUAZQO-XZIOIDBPSA-N
XLogP4.32
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.76
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z,4E)-2-[(dimethylamino)methyl]-4-ethylidene-3,3-dimethyl-N-[1-[methyl-[(E)-3-methyl-4-oxo-4-(pentan-2-ylamino)but-2-enyl]amino]-1-oxopropan-2-yl]oct-5-enamide with MolForge

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Related Compounds

Eurystatin B
CID 6439404
2-Heptenamide, 6-methyl-N-(7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl)-, (3S-(3R*,7R*,10R*(E)))-
CID 6439403
Eurystatin A
CID 9955433
Eurystatin C
CID 139584176
Eurystatin F
CID 139584319
Eurystatin E
CID 139585612
Eurystatin D
CID 139588093
6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
CID 162885189
(E)-6-methyl-N-[(3S,7S,10R)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
CID 162992151
(E,6S)-6-methyl-N-[(3R,7S,10S)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide
CID 163006970
(E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
CID 163061689
6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide
CID 163061691

Frequently Asked Questions

What is the IUPAC name of (Z,4E)-2-[(dimethylamino)methyl]-4-ethylidene-3,3-dimethyl-N-[1-[methyl-[(E)-3-methyl-4-oxo-4-(pentan-2-ylamino)but-2-enyl]amino]-1-oxopropan-2-yl]oct-5-enamide?
The IUPAC name of (Z,4E)-2-[(dimethylamino)methyl]-4-ethylidene-3,3-dimethyl-N-[1-[methyl-[(E)-3-methyl-4-oxo-4-(pentan-2-ylamino)but-2-enyl]amino]-1-oxopropan-2-yl]oct-5-enamide (CID 154932440) is (Z,4E)-2-[(dimethylamino)methyl]-4-ethylidene-3,3-dimethyl-N-[1-[methyl-[(E)-3-methyl-4-oxo-4-(pentan-2-ylamino)but-2-enyl]amino]-1-oxopropan-2-yl]oct-5-enamide.
What is the SMILES notation for (Z,4E)-2-[(dimethylamino)methyl]-4-ethylidene-3,3-dimethyl-N-[1-[methyl-[(E)-3-methyl-4-oxo-4-(pentan-2-ylamino)but-2-enyl]amino]-1-oxopropan-2-yl]oct-5-enamide?
The canonical SMILES for (Z,4E)-2-[(dimethylamino)methyl]-4-ethylidene-3,3-dimethyl-N-[1-[methyl-[(E)-3-methyl-4-oxo-4-(pentan-2-ylamino)but-2-enyl]amino]-1-oxopropan-2-yl]oct-5-enamide is C/C=C(\C=C/CC)C(C)(C)C(CN(C)C)C(=O)NC(C)C(=O)N(C)C/C=C(\C)C(=O)NC(C)CCC.
What is the InChIKey of (Z,4E)-2-[(dimethylamino)methyl]-4-ethylidene-3,3-dimethyl-N-[1-[methyl-[(E)-3-methyl-4-oxo-4-(pentan-2-ylamino)but-2-enyl]amino]-1-oxopropan-2-yl]oct-5-enamide?
The InChIKey is WFGCMDUWIUAZQO-XZIOIDBPSA-N. The full InChI is InChI=1S/C29H52N4O3/c1-12-15-17-24(14-3)29(7,8)25(20-32(9)10)27(35)31-23(6)28(36)33(11)19-18-21(4)26(34)30-22(5)16-13-2/h14-15,17-18,22-23,25H,12-13,16,19-20H2,1-11H3,(H,30,34)(H,31,35)/b17-15-,21-18+,24-14+.
What are the key properties of (Z,4E)-2-[(dimethylamino)methyl]-4-ethylidene-3,3-dimethyl-N-[1-[methyl-[(E)-3-methyl-4-oxo-4-(pentan-2-ylamino)but-2-enyl]amino]-1-oxopropan-2-yl]oct-5-enamide?
(Z,4E)-2-[(dimethylamino)methyl]-4-ethylidene-3,3-dimethyl-N-[1-[methyl-[(E)-3-methyl-4-oxo-4-(pentan-2-ylamino)but-2-enyl]amino]-1-oxopropan-2-yl]oct-5-enamide has a molecular weight of 504.76 g/mol, XLogP of 4.32, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4E)-2-[(dimethylamino)methyl]-4-ethylidene-3,3-dimethyl-N-[1-[methyl-[(E)-3-methyl-4-oxo-4-(pentan-2-ylamino)but-2-enyl]amino]-1-oxopropan-2-yl]oct-5-enamide is sourced from PubChem (CID 154932440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).