(2E,4E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4,6-dimethyldeca-2,4-dienamide

C30H36N2O7 — CID 139584455

IUPAC(2E,4E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4,6-dimethyldeca-2,4-dienamide
SMILESCCCCC(C)/C=C(C)/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C30H36N2O7/c1-4-5-10-19(2)17-20(3)12-15-25(36)31-21-18-30(38,29-28(39-29)27(21)37)16-9-7-6-8-11-24(35)32-26-22(33)13-14-23(26)34/h6-9,11-12,15-19,28-29,33,38H,4-5,10,13-14H2,1-3H3,(H,31,36)(H,32,35)/b7-6+,11-8+,15-12+,16-9+,20-17+/t19?,28-,29-,30+/m1/s1
InChIKeyYKGOXCUNSPAGIG-QJRAGLDXSA-N
MW536.63 g/mol
LogP3.31
Rot. Bonds12

About (2E,4E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4,6-dimethyldeca-2,4-dienamide

(2E,4E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4,6-dimethyldeca-2,4-dienamide (PubChem CID 139584455) has the molecular formula C30H36N2O7 and a molecular weight of 536.63 g/mol. Its IUPAC name is (2E,4E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4,6-dimethyldeca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4,6-dimethyldeca-2,4-dienamide
PubChem CID139584455
Molecular FormulaC30H36N2O7
Molecular Weight536.63 g/mol
Exact Mass536.25
IUPAC Name(2E,4E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4,6-dimethyldeca-2,4-dienamide
SMILESCCCCC(C)/C=C(C)/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C30H36N2O7/c1-4-5-10-19(2)17-20(3)12-15-25(36)31-21-18-30(38,29-28(39-29)27(21)37)16-9-7-6-8-11-24(35)32-26-22(33)13-14-23(26)34/h6-9,11-12,15-19,28-29,33,38H,4-5,10,13-14H2,1-3H3,(H,31,36)(H,32,35)/b7-6+,11-8+,15-12+,16-9+,20-17+/t19?,28-,29-,30+/m1/s1
InChIKeyYKGOXCUNSPAGIG-QJRAGLDXSA-N
XLogP3.31
TPSA145.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2E,4E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4,6-dimethyldeca-2,4-dienamide with MolForge

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Related Compounds

Manumycin
CID 6438330
Asukamycin
CID 6441014
(2E,4E,6R)-N-[(1S,5R,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide
CID 11981008
(2E,4E)-N-[5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide
CID 5387246
U-62162
CID 6439619
U 56407
CID 6439820
Tmc-1 C
CID 10030158
Tmc-1 A
CID 10391691
Tmc-1 B
CID 10481513
EI-1511-3
CID 10696525
EI-1625-2
CID 10743861
EI-1511-5
CID 10792075

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4,6-dimethyldeca-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4,6-dimethyldeca-2,4-dienamide (CID 139584455) is (2E,4E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4,6-dimethyldeca-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4,6-dimethyldeca-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4,6-dimethyldeca-2,4-dienamide is CCCCC(C)/C=C(C)/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O.
What is the InChIKey of (2E,4E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4,6-dimethyldeca-2,4-dienamide?
The InChIKey is YKGOXCUNSPAGIG-QJRAGLDXSA-N. The full InChI is InChI=1S/C30H36N2O7/c1-4-5-10-19(2)17-20(3)12-15-25(36)31-21-18-30(38,29-28(39-29)27(21)37)16-9-7-6-8-11-24(35)32-26-22(33)13-14-23(26)34/h6-9,11-12,15-19,28-29,33,38H,4-5,10,13-14H2,1-3H3,(H,31,36)(H,32,35)/b7-6+,11-8+,15-12+,16-9+,20-17+/t19?,28-,29-,30+/m1/s1.
What are the key properties of (2E,4E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4,6-dimethyldeca-2,4-dienamide?
(2E,4E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4,6-dimethyldeca-2,4-dienamide has a molecular weight of 536.63 g/mol, XLogP of 3.31, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4,6-dimethyldeca-2,4-dienamide is sourced from PubChem (CID 139584455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).