(E,5S)-5-[[3-[[4,4-dimethyl-3-(methylamino)-5-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-1-en-2-yl]amino]-4,4-dimethylpent-1-en-2-yl]-methylamino]-3-methylhept-3-en-2-one

C32H51N3O — CID 142877344

IUPAC(E,5S)-5-[[3-[[4,4-dimethyl-3-(methylamino)-5-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-1-en-2-yl]amino]-4,4-dimethylpent-1-en-2-yl]-methylamino]-3-methylhept-3-en-2-one
SMILESC=C(NC(C(=C)N(C)[C@H](/C=C(\C)C(C)=O)CC)C(C)(C)C)C(NC)C(C)(C)CC1=CC=C(C)C=C=C1
InChIInChI=1S/C32H51N3O/c1-14-28(20-23(3)26(6)36)35(13)25(5)30(31(7,8)9)34-24(4)29(33-12)32(10,11)21-27-17-15-16-22(2)18-19-27/h16-20,28-30,33-34H,4-5,14,21H2,1-3,6-13H3/b23-20+/t28-,29?,30?/m0/s1
InChIKeyPZZUPNHAVJRIBS-AKWSCRPTSA-N
MW493.78 g/mol
LogP6.87
Rot. Bonds13

About (E,5S)-5-[[3-[[4,4-dimethyl-3-(methylamino)-5-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-1-en-2-yl]amino]-4,4-dimethylpent-1-en-2-yl]-methylamino]-3-methylhept-3-en-2-one

(E,5S)-5-[[3-[[4,4-dimethyl-3-(methylamino)-5-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-1-en-2-yl]amino]-4,4-dimethylpent-1-en-2-yl]-methylamino]-3-methylhept-3-en-2-one (PubChem CID 142877344) has the molecular formula C32H51N3O and a molecular weight of 493.78 g/mol. Its IUPAC name is (E,5S)-5-[[3-[[4,4-dimethyl-3-(methylamino)-5-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-1-en-2-yl]amino]-4,4-dimethylpent-1-en-2-yl]-methylamino]-3-methylhept-3-en-2-one.

Molecular Properties

Compound Name(E,5S)-5-[[3-[[4,4-dimethyl-3-(methylamino)-5-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-1-en-2-yl]amino]-4,4-dimethylpent-1-en-2-yl]-methylamino]-3-methylhept-3-en-2-one
PubChem CID142877344
Molecular FormulaC32H51N3O
Molecular Weight493.78 g/mol
Exact Mass493.40
IUPAC Name(E,5S)-5-[[3-[[4,4-dimethyl-3-(methylamino)-5-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-1-en-2-yl]amino]-4,4-dimethylpent-1-en-2-yl]-methylamino]-3-methylhept-3-en-2-one
SMILESC=C(NC(C(=C)N(C)[C@H](/C=C(\C)C(C)=O)CC)C(C)(C)C)C(NC)C(C)(C)CC1=CC=C(C)C=C=C1
InChIInChI=1S/C32H51N3O/c1-14-28(20-23(3)26(6)36)35(13)25(5)30(31(7,8)9)34-24(4)29(33-12)32(10,11)21-27-17-15-16-22(2)18-19-27/h16-20,28-30,33-34H,4-5,14,21H2,1-3,6-13H3/b23-20+/t28-,29?,30?/m0/s1
InChIKeyPZZUPNHAVJRIBS-AKWSCRPTSA-N
XLogP6.87
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.78
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,5S)-5-[[3-[[4,4-dimethyl-3-(methylamino)-5-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-1-en-2-yl]amino]-4,4-dimethylpent-1-en-2-yl]-methylamino]-3-methylhept-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-[[3-[[4,4-dimethyl-3-(methylamino)-5-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-1-en-2-yl]amino]-4,4-dimethylpent-1-en-2-yl]-methylamino]-3-methylhept-3-en-2-one?
The IUPAC name of (E,5S)-5-[[3-[[4,4-dimethyl-3-(methylamino)-5-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-1-en-2-yl]amino]-4,4-dimethylpent-1-en-2-yl]-methylamino]-3-methylhept-3-en-2-one (CID 142877344) is (E,5S)-5-[[3-[[4,4-dimethyl-3-(methylamino)-5-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-1-en-2-yl]amino]-4,4-dimethylpent-1-en-2-yl]-methylamino]-3-methylhept-3-en-2-one.
What is the SMILES notation for (E,5S)-5-[[3-[[4,4-dimethyl-3-(methylamino)-5-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-1-en-2-yl]amino]-4,4-dimethylpent-1-en-2-yl]-methylamino]-3-methylhept-3-en-2-one?
The canonical SMILES for (E,5S)-5-[[3-[[4,4-dimethyl-3-(methylamino)-5-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-1-en-2-yl]amino]-4,4-dimethylpent-1-en-2-yl]-methylamino]-3-methylhept-3-en-2-one is C=C(NC(C(=C)N(C)[C@H](/C=C(\C)C(C)=O)CC)C(C)(C)C)C(NC)C(C)(C)CC1=CC=C(C)C=C=C1.
What is the InChIKey of (E,5S)-5-[[3-[[4,4-dimethyl-3-(methylamino)-5-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-1-en-2-yl]amino]-4,4-dimethylpent-1-en-2-yl]-methylamino]-3-methylhept-3-en-2-one?
The InChIKey is PZZUPNHAVJRIBS-AKWSCRPTSA-N. The full InChI is InChI=1S/C32H51N3O/c1-14-28(20-23(3)26(6)36)35(13)25(5)30(31(7,8)9)34-24(4)29(33-12)32(10,11)21-27-17-15-16-22(2)18-19-27/h16-20,28-30,33-34H,4-5,14,21H2,1-3,6-13H3/b23-20+/t28-,29?,30?/m0/s1.
What are the key properties of (E,5S)-5-[[3-[[4,4-dimethyl-3-(methylamino)-5-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-1-en-2-yl]amino]-4,4-dimethylpent-1-en-2-yl]-methylamino]-3-methylhept-3-en-2-one?
(E,5S)-5-[[3-[[4,4-dimethyl-3-(methylamino)-5-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-1-en-2-yl]amino]-4,4-dimethylpent-1-en-2-yl]-methylamino]-3-methylhept-3-en-2-one has a molecular weight of 493.78 g/mol, XLogP of 6.87, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-[[3-[[4,4-dimethyl-3-(methylamino)-5-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)pent-1-en-2-yl]amino]-4,4-dimethylpent-1-en-2-yl]-methylamino]-3-methylhept-3-en-2-one is sourced from PubChem (CID 142877344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).