3-[(2Z,4E)-5-amino-4-(5-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl)hexa-2,4-dien-3-yl]sulfanyl-N-[2-methyl-5-(propanoylamino)-3-pyridinyl]-2H-pyrrole-4-carboxamide;2-ethyl-1,1-dimethylcyclobutane

C32H46N6O4S — CID 170635928

IUPAC3-[(2Z,4E)-5-amino-4-(5-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl)hexa-2,4-dien-3-yl]sulfanyl-N-[2-methyl-5-(propanoylamino)-3-pyridinyl]-2H-pyrrole-4-carboxamide;2-ethyl-1,1-dimethylcyclobutane
SMILESC/C=C(SC1=C(C(=O)Nc2cc(NC(=O)CC)cnc2C)C=NC1)/C(C1=NCC(O)CO1)=C(\C)N.CCC1CCC1(C)C
InChIInChI=1S/C24H30N6O4S.C8H16/c1-5-19(22(13(3)25)24-28-9-16(31)12-34-24)35-20-11-26-10-17(20)23(33)30-18-7-15(8-27-14(18)4)29-21(32)6-2;1-4-7-5-6-8(7,2)3/h5,7-8,10,16,31H,6,9,11-12,25H2,1-4H3,(H,29,32)(H,30,33);7H,4-6H2,1-3H3/b19-5-,22-13-;
InChIKeyLOAUOZGZKSOQKU-ZXLDIDTLSA-N
MW610.83 g/mol
LogP5.51
Rot. Bonds9

About 3-[(2Z,4E)-5-amino-4-(5-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl)hexa-2,4-dien-3-yl]sulfanyl-N-[2-methyl-5-(propanoylamino)-3-pyridinyl]-2H-pyrrole-4-carboxamide;2-ethyl-1,1-dimethylcyclobutane

3-[(2Z,4E)-5-amino-4-(5-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl)hexa-2,4-dien-3-yl]sulfanyl-N-[2-methyl-5-(propanoylamino)-3-pyridinyl]-2H-pyrrole-4-carboxamide;2-ethyl-1,1-dimethylcyclobutane (PubChem CID 170635928) has the molecular formula C32H46N6O4S and a molecular weight of 610.83 g/mol. Its IUPAC name is 3-[(2Z,4E)-5-amino-4-(5-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl)hexa-2,4-dien-3-yl]sulfanyl-N-[2-methyl-5-(propanoylamino)-3-pyridinyl]-2H-pyrrole-4-carboxamide;2-ethyl-1,1-dimethylcyclobutane.

Molecular Properties

Compound Name3-[(2Z,4E)-5-amino-4-(5-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl)hexa-2,4-dien-3-yl]sulfanyl-N-[2-methyl-5-(propanoylamino)-3-pyridinyl]-2H-pyrrole-4-carboxamide;2-ethyl-1,1-dimethylcyclobutane
PubChem CID170635928
Molecular FormulaC32H46N6O4S
Molecular Weight610.83 g/mol
Exact Mass610.33
IUPAC Name3-[(2Z,4E)-5-amino-4-(5-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl)hexa-2,4-dien-3-yl]sulfanyl-N-[2-methyl-5-(propanoylamino)-3-pyridinyl]-2H-pyrrole-4-carboxamide;2-ethyl-1,1-dimethylcyclobutane
SMILESC/C=C(SC1=C(C(=O)Nc2cc(NC(=O)CC)cnc2C)C=NC1)/C(C1=NCC(O)CO1)=C(\C)N.CCC1CCC1(C)C
InChIInChI=1S/C24H30N6O4S.C8H16/c1-5-19(22(13(3)25)24-28-9-16(31)12-34-24)35-20-11-26-10-17(20)23(33)30-18-7-15(8-27-14(18)4)29-21(32)6-2;1-4-7-5-6-8(7,2)3/h5,7-8,10,16,31H,6,9,11-12,25H2,1-4H3,(H,29,32)(H,30,33);7H,4-6H2,1-3H3/b19-5-,22-13-;
InChIKeyLOAUOZGZKSOQKU-ZXLDIDTLSA-N
XLogP5.51
TPSA151.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.83
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[(2Z,4E)-5-amino-4-(5-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl)hexa-2,4-dien-3-yl]sulfanyl-N-[2-methyl-5-(propanoylamino)-3-pyridinyl]-2H-pyrrole-4-carboxamide;2-ethyl-1,1-dimethylcyclobutane with MolForge

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Related Compounds

N-[5-[[(2E)-2-[5-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-2-pyridinyl]-2-hydrazinylideneacetyl]amino]-6-methyl-3-pyridinyl]propanamide
CID 170633975
4-(2,2-dimethylcyclopentyl)-N-[5-[[(2E)-2-hydrazinylidene-2-[5-[1-(oxetan-3-yl)pyrazol-3-yl]-2-pyridinyl]acetyl]amino]-6-methyl-3-pyridinyl]butanamide
CID 170634315
(3E,5Z,7Z)-N-[5-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carboxamide
CID 170635382
2-(2,2-dimethylmorpholin-4-yl)-N-(5-formamido-6-methyl-3-pyridinyl)acetamide
CID 167139818
6-[1-(1-amino-1-oxopropan-2-yl)pyrazol-4-yl]-N-[5-[[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]amino]-2-methyl-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 170635321
2-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[methyl(oxan-4-yl)amino]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164547092
(3Z,7Z)-N-[5-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-2-methyl-3-pyridinyl]-4-(2,5-dimethylpyrazol-3-yl)-2-ethyl-7-methyl-2H-1,5-diazonine-8-carboxamide
CID 170635835
6-(1-cyclopropylpyrazol-4-yl)-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 170635849
N-[5-[3-[cyclobutyl(cyclopentyl)amino]propanoylamino]-2-methyl-3-pyridinyl]-2-methylpropanamide
CID 170634276
N-[5-[[2-(3-azabicyclo[3.2.0]heptan-3-yl)acetyl]amino]-2-methyl-3-pyridinyl]-6-(1-methylpyrazol-4-yl)-1,2-benzoxazole-3-carboxamide
CID 170634240
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]propanamide
CID 113013662
N-[2-(dimethylamino)pyrimidin-5-yl]propanamide
CID 91967806

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4E)-5-amino-4-(5-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl)hexa-2,4-dien-3-yl]sulfanyl-N-[2-methyl-5-(propanoylamino)-3-pyridinyl]-2H-pyrrole-4-carboxamide;2-ethyl-1,1-dimethylcyclobutane?
The IUPAC name of 3-[(2Z,4E)-5-amino-4-(5-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl)hexa-2,4-dien-3-yl]sulfanyl-N-[2-methyl-5-(propanoylamino)-3-pyridinyl]-2H-pyrrole-4-carboxamide;2-ethyl-1,1-dimethylcyclobutane (CID 170635928) is 3-[(2Z,4E)-5-amino-4-(5-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl)hexa-2,4-dien-3-yl]sulfanyl-N-[2-methyl-5-(propanoylamino)-3-pyridinyl]-2H-pyrrole-4-carboxamide;2-ethyl-1,1-dimethylcyclobutane.
What is the SMILES notation for 3-[(2Z,4E)-5-amino-4-(5-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl)hexa-2,4-dien-3-yl]sulfanyl-N-[2-methyl-5-(propanoylamino)-3-pyridinyl]-2H-pyrrole-4-carboxamide;2-ethyl-1,1-dimethylcyclobutane?
The canonical SMILES for 3-[(2Z,4E)-5-amino-4-(5-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl)hexa-2,4-dien-3-yl]sulfanyl-N-[2-methyl-5-(propanoylamino)-3-pyridinyl]-2H-pyrrole-4-carboxamide;2-ethyl-1,1-dimethylcyclobutane is C/C=C(SC1=C(C(=O)Nc2cc(NC(=O)CC)cnc2C)C=NC1)/C(C1=NCC(O)CO1)=C(\C)N.CCC1CCC1(C)C.
What is the InChIKey of 3-[(2Z,4E)-5-amino-4-(5-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl)hexa-2,4-dien-3-yl]sulfanyl-N-[2-methyl-5-(propanoylamino)-3-pyridinyl]-2H-pyrrole-4-carboxamide;2-ethyl-1,1-dimethylcyclobutane?
The InChIKey is LOAUOZGZKSOQKU-ZXLDIDTLSA-N. The full InChI is InChI=1S/C24H30N6O4S.C8H16/c1-5-19(22(13(3)25)24-28-9-16(31)12-34-24)35-20-11-26-10-17(20)23(33)30-18-7-15(8-27-14(18)4)29-21(32)6-2;1-4-7-5-6-8(7,2)3/h5,7-8,10,16,31H,6,9,11-12,25H2,1-4H3,(H,29,32)(H,30,33);7H,4-6H2,1-3H3/b19-5-,22-13-;.
What are the key properties of 3-[(2Z,4E)-5-amino-4-(5-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl)hexa-2,4-dien-3-yl]sulfanyl-N-[2-methyl-5-(propanoylamino)-3-pyridinyl]-2H-pyrrole-4-carboxamide;2-ethyl-1,1-dimethylcyclobutane?
3-[(2Z,4E)-5-amino-4-(5-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl)hexa-2,4-dien-3-yl]sulfanyl-N-[2-methyl-5-(propanoylamino)-3-pyridinyl]-2H-pyrrole-4-carboxamide;2-ethyl-1,1-dimethylcyclobutane has a molecular weight of 610.83 g/mol, XLogP of 5.51, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4E)-5-amino-4-(5-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl)hexa-2,4-dien-3-yl]sulfanyl-N-[2-methyl-5-(propanoylamino)-3-pyridinyl]-2H-pyrrole-4-carboxamide;2-ethyl-1,1-dimethylcyclobutane is sourced from PubChem (CID 170635928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).